(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

C139H133Br3Cl8F11N23O14 — CID 161006587

IUPAC(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESFCC1=NOC2CC12.FC[C@]1(c2cc(Br)ccc2Cl)NOC2C[C@@H]21.NC1=N[C@@](CF)(c2cc(N)ccc2Cl)[C@@H]2C[C@@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2Cl)[C@H]2C[C@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2F)[C@H]2CC2O1.N[C@](CF)(c1cc(Br)ccc1Cl)[C@H]1CC1O.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)OC3C[C@@H]32)c1.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1.Nc1ccc(Cl)c([C@]2(CF)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1.O=C(NC1=N[C@](CF)(c2cc(Br)ccc2Cl)[C@H]2CC2O1)c1ccccc1
InChIInChI=1S/C19H15BrClFN2O2.3C19H17ClFN3O2.2C12H13ClFN3O.C12H13F2N3O.C11H10BrClFNO.C11H12BrClFNO.C5H6FNO/c20-12-6-7-15(21)13(8-12)19(10-22)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;3*20-15-7-6-12(22)8-13(15)19(10-21)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;2*13-9-2-1-6(15)3-7(9)12(5-14)8-4-10(8)18-11(16)17-12;13-5-12(7-3-6(15)1-2-9(7)14)8-4-10(8)18-11(16)17-12;12-6-1-2-9(13)7(3-6)11(5-14)8-4-10(8)16-15-11;12-6-1-2-9(13)7(3-6)11(15,5-14)8-4-10(8)16;6-2-4-3-1-5(3)8-7-4/h1-8,14,16H,9-10H2,(H,23,24,25);3*1-8,14,16H,9-10,22H2,(H,23,24,25);3*1-3,8,10H,4-5,15H2,(H2,16,17);1-3,8,10,15H,4-5H2;1-3,8,10,16H,4-5,15H2;3,5H,1-2H2/t2*14-,16?,19+;2*14-,16+,19+;2*8-,10+,12+;8-,10?,12+;2*8-,10?,11+;/m001010000./s1
InChIKeyTWOSEYIIJSEHGB-OGRXUXKZSA-N
MW3082.05 g/mol
LogP25.82
Rot. Bonds24

About (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene

(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (PubChem CID 161006587) has the molecular formula C139H133Br3Cl8F11N23O14 and a molecular weight of 3082.05 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
PubChem CID161006587
Molecular FormulaC139H133Br3Cl8F11N23O14
Molecular Weight3082.05 g/mol
Exact Mass3073.53
IUPAC Name(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
SMILESFCC1=NOC2CC12.FC[C@]1(c2cc(Br)ccc2Cl)NOC2C[C@@H]21.NC1=N[C@@](CF)(c2cc(N)ccc2Cl)[C@@H]2C[C@@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2Cl)[C@H]2C[C@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2F)[C@H]2CC2O1.N[C@](CF)(c1cc(Br)ccc1Cl)[C@H]1CC1O.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)OC3C[C@@H]32)c1.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1.Nc1ccc(Cl)c([C@]2(CF)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1.O=C(NC1=N[C@](CF)(c2cc(Br)ccc2Cl)[C@H]2CC2O1)c1ccccc1
InChIInChI=1S/C19H15BrClFN2O2.3C19H17ClFN3O2.2C12H13ClFN3O.C12H13F2N3O.C11H10BrClFNO.C11H12BrClFNO.C5H6FNO/c20-12-6-7-15(21)13(8-12)19(10-22)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;3*20-15-7-6-12(22)8-13(15)19(10-21)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;2*13-9-2-1-6(15)3-7(9)12(5-14)8-4-10(8)18-11(16)17-12;13-5-12(7-3-6(15)1-2-9(7)14)8-4-10(8)18-11(16)17-12;12-6-1-2-9(13)7(3-6)11(5-14)8-4-10(8)16-15-11;12-6-1-2-9(13)7(3-6)11(15,5-14)8-4-10(8)16;6-2-4-3-1-5(3)8-7-4/h1-8,14,16H,9-10H2,(H,23,24,25);3*1-8,14,16H,9-10,22H2,(H,23,24,25);3*1-3,8,10H,4-5,15H2,(H2,16,17);1-3,8,10,15H,4-5H2;1-3,8,10,16H,4-5,15H2;3,5H,1-2H2/t2*14-,16?,19+;2*14-,16+,19+;2*8-,10+,12+;8-,10?,12+;2*8-,10?,11+;/m001010000./s1
InChIKeyTWOSEYIIJSEHGB-OGRXUXKZSA-N
XLogP25.82
TPSA590.81 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003082.05
LogP ≤ 525.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene (CID 161006587) is (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is FCC1=NOC2CC12.FC[C@]1(c2cc(Br)ccc2Cl)NOC2C[C@@H]21.NC1=N[C@@](CF)(c2cc(N)ccc2Cl)[C@@H]2C[C@@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2Cl)[C@H]2C[C@H]2O1.NC1=N[C@](CF)(c2cc(N)ccc2F)[C@H]2CC2O1.N[C@](CF)(c1cc(Br)ccc1Cl)[C@H]1CC1O.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)OC3C[C@@H]32)c1.Nc1ccc(Cl)c([C@@]2(CF)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1.Nc1ccc(Cl)c([C@]2(CF)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1.O=C(NC1=N[C@](CF)(c2cc(Br)ccc2Cl)[C@H]2CC2O1)c1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
The InChIKey is TWOSEYIIJSEHGB-OGRXUXKZSA-N. The full InChI is InChI=1S/C19H15BrClFN2O2.3C19H17ClFN3O2.2C12H13ClFN3O.C12H13F2N3O.C11H10BrClFNO.C11H12BrClFNO.C5H6FNO/c20-12-6-7-15(21)13(8-12)19(10-22)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;3*20-15-7-6-12(22)8-13(15)19(10-21)14-9-16(14)26-18(24-19)23-17(25)11-4-2-1-3-5-11;2*13-9-2-1-6(15)3-7(9)12(5-14)8-4-10(8)18-11(16)17-12;13-5-12(7-3-6(15)1-2-9(7)14)8-4-10(8)18-11(16)17-12;12-6-1-2-9(13)7(3-6)11(5-14)8-4-10(8)16-15-11;12-6-1-2-9(13)7(3-6)11(15,5-14)8-4-10(8)16;6-2-4-3-1-5(3)8-7-4/h1-8,14,16H,9-10H2,(H,23,24,25);3*1-8,14,16H,9-10,22H2,(H,23,24,25);3*1-3,8,10H,4-5,15H2,(H2,16,17);1-3,8,10,15H,4-5H2;1-3,8,10,16H,4-5,15H2;3,5H,1-2H2/t2*14-,16?,19+;2*14-,16+,19+;2*8-,10+,12+;8-,10?,12+;2*8-,10?,11+;/m001010000./s1.
What are the key properties of (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene?
(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene has a molecular weight of 3082.05 g/mol, XLogP of 25.82, 24 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 161006587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).