(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide

C59H66Cl2F2IN5O9 — CID 172916947

IUPAC(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide
SMILESI.N[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1.O=C(C[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)/C(CCc1ccc2cc(F)ccc2c1)=N/O.O=C(O)/C(CCc1ccc2cc(F)ccc2c1)=N/O
InChIInChI=1S/C30H32ClFN2O4.C15H21ClN2O2.C14H12FNO3.HI/c31-26-16-22(6-11-29(26)38-25-8-9-25)30(36)23(18-34-12-1-13-34)17-28(35)27(33-37)10-3-19-2-4-21-15-24(32)7-5-20(21)14-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(16-19)14(17)18;/h2,4-7,11,14-16,23,25,30,36-37H,1,3,8-10,12-13,17-18H2;2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1,3-5,7-8,19H,2,6H2,(H,17,18);1H/b33-27+;;16-13+;/t23-,30?;13-,15?;;/m11../s1
InChIKeyRKJWWVVULZUHPQ-NZAOLVIMSA-N
MW1225.01 g/mol
LogP11.34
Rot. Bonds22

About (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide

(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide (PubChem CID 172916947) has the molecular formula C59H66Cl2F2IN5O9 and a molecular weight of 1225.01 g/mol. Its IUPAC name is (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide.

Molecular Properties

Compound Name(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide
PubChem CID172916947
Molecular FormulaC59H66Cl2F2IN5O9
Molecular Weight1225.01 g/mol
Exact Mass1223.33
IUPAC Name(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide
SMILESI.N[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1.O=C(C[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)/C(CCc1ccc2cc(F)ccc2c1)=N/O.O=C(O)/C(CCc1ccc2cc(F)ccc2c1)=N/O
InChIInChI=1S/C30H32ClFN2O4.C15H21ClN2O2.C14H12FNO3.HI/c31-26-16-22(6-11-29(26)38-25-8-9-25)30(36)23(18-34-12-1-13-34)17-28(35)27(33-37)10-3-19-2-4-21-15-24(32)7-5-20(21)14-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(16-19)14(17)18;/h2,4-7,11,14-16,23,25,30,36-37H,1,3,8-10,12-13,17-18H2;2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1,3-5,7-8,19H,2,6H2,(H,17,18);1H/b33-27+;;16-13+;/t23-,30?;13-,15?;;/m11../s1
InChIKeyRKJWWVVULZUHPQ-NZAOLVIMSA-N
XLogP11.34
TPSA210.97 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001225.01
LogP ≤ 511.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
CID 157435446
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
CID 159066949
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
CID 123682110
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
CID 161489487
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid
CID 158432821
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide
CID 123942054
(1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 172940659
N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741578

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide?
The IUPAC name of (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide (CID 172916947) is (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide.
What is the SMILES notation for (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide?
The canonical SMILES for (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide is I.N[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1.O=C(C[C@H](CN1CCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)/C(CCc1ccc2cc(F)ccc2c1)=N/O.O=C(O)/C(CCc1ccc2cc(F)ccc2c1)=N/O.
What is the InChIKey of (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide?
The InChIKey is RKJWWVVULZUHPQ-NZAOLVIMSA-N. The full InChI is InChI=1S/C30H32ClFN2O4.C15H21ClN2O2.C14H12FNO3.HI/c31-26-16-22(6-11-29(26)38-25-8-9-25)30(36)23(18-34-12-1-13-34)17-28(35)27(33-37)10-3-19-2-4-21-15-24(32)7-5-20(21)14-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(16-19)14(17)18;/h2,4-7,11,14-16,23,25,30,36-37H,1,3,8-10,12-13,17-18H2;2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1,3-5,7-8,19H,2,6H2,(H,17,18);1H/b33-27+;;16-13+;/t23-,30?;13-,15?;;/m11../s1.
What are the key properties of (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide?
(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide has a molecular weight of 1225.01 g/mol, XLogP of 11.34, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide is sourced from PubChem (CID 172916947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).