5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate

C52H48Cl2F2N4O8 — CID 159852707

IUPAC5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate
SMILESCCOC(=O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12.O=C(O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C27H26ClFN2O4.C25H22ClFN2O4/c1-2-34-25(33)10-16(9-24(32)15-3-5-17(28)6-4-15)26-20-12-19(13-21(20)26)35-27-22-11-18(29)7-8-23(22)30-14-31-27;26-15-3-1-13(2-4-15)22(30)7-14(8-23(31)32)24-18-10-17(11-19(18)24)33-25-20-9-16(27)5-6-21(20)28-12-29-25/h3-8,11,14,16,19-21,26H,2,9-10,12-13H2,1H3;1-6,9,12,14,17-19,24H,7-8,10-11H2,(H,31,32)/t16?,19?,20-,21+,26?;14?,17?,18-,19+,24?
InChIKeyNQDIRGPOUDXXFG-HNALZBQKSA-N
MW965.88 g/mol
LogP10.86
Rot. Bonds17

About 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate

5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate (PubChem CID 159852707) has the molecular formula C52H48Cl2F2N4O8 and a molecular weight of 965.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate
PubChem CID159852707
Molecular FormulaC52H48Cl2F2N4O8
Molecular Weight965.88 g/mol
Exact Mass964.28
IUPAC Name5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate
SMILESCCOC(=O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12.O=C(O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C27H26ClFN2O4.C25H22ClFN2O4/c1-2-34-25(33)10-16(9-24(32)15-3-5-17(28)6-4-15)26-20-12-19(13-21(20)26)35-27-22-11-18(29)7-8-23(22)30-14-31-27;26-15-3-1-13(2-4-15)22(30)7-14(8-23(31)32)24-18-10-17(11-19(18)24)33-25-20-9-16(27)5-6-21(20)28-12-29-25/h3-8,11,14,16,19-21,26H,2,9-10,12-13H2,1H3;1-6,9,12,14,17-19,24H,7-8,10-11H2,(H,31,32)/t16?,19?,20-,21+,26?;14?,17?,18-,19+,24?
InChIKeyNQDIRGPOUDXXFG-HNALZBQKSA-N
XLogP10.86
TPSA167.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.88
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919
4-cyano-N-[(1S)-1-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 153289131
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
N-[1-[(1S,5R)-3-(7-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]ethyl]-6-methoxypyridine-3-carboxamide
CID 153289054
ethyl 4-[(6-fluoroquinazolin-4-yl)amino]pentanoate
CID 133407132
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
2-(4-chlorophenyl)-N-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide;2-(4-chlorophenyl)-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]acetamide;methane
CID 158336598
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)butanamide
CID 146318407

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate?
The IUPAC name of 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate (CID 159852707) is 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate is CCOC(=O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12.O=C(O)CC(CC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ncnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate?
The InChIKey is NQDIRGPOUDXXFG-HNALZBQKSA-N. The full InChI is InChI=1S/C27H26ClFN2O4.C25H22ClFN2O4/c1-2-34-25(33)10-16(9-24(32)15-3-5-17(28)6-4-15)26-20-12-19(13-21(20)26)35-27-22-11-18(29)7-8-23(22)30-14-31-27;26-15-3-1-13(2-4-15)22(30)7-14(8-23(31)32)24-18-10-17(11-19(18)24)33-25-20-9-16(27)5-6-21(20)28-12-29-25/h3-8,11,14,16,19-21,26H,2,9-10,12-13H2,1H3;1-6,9,12,14,17-19,24H,7-8,10-11H2,(H,31,32)/t16?,19?,20-,21+,26?;14?,17?,18-,19+,24?.
What are the key properties of 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate?
5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate has a molecular weight of 965.88 g/mol, XLogP of 10.86, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoic acid;ethyl 5-(4-chlorophenyl)-3-[(1R,5S)-3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-5-oxopentanoate is sourced from PubChem (CID 159852707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).