3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C26H31ClF2N2O3 — CID 139530192

About 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 139530192) has the molecular formula C26H31ClF2N2O3 and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 139530192
• Molecular Formula: C26H31ClF2N2O3
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)(C)CCc1ccc([C@@]23CCC(F)(F)CC2=CN(C24CC(C(=O)O)(C2)C4)C(=O)N3)cc1Cl
• InChI: InChI=1S/C26H31ClF2N2O3/c1-22(2,3)7-6-16-4-5-17(10-19(16)27)26-9-8-25(28,29)11-18(26)12-31(21(34)30-26)24-13-23(14-24,15-24)20(32)33/h4-5,10,12H,6-9,11,13-15H2,1-3H3,(H,30,34)(H,32,33)/t23?,24?,26-/m0/s1
• InChIKey: VSQITGGZKHVHJX-RSMFLLDRSA-N
• XLogP: 6.25
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 139530192) is 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)(C)CCc1ccc([C@@]23CCC(F)(F)CC2=CN(C24CC(C(=O)O)(C2)C4)C(=O)N3)cc1Cl.

What is the InChIKey of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is VSQITGGZKHVHJX-RSMFLLDRSA-N. The full InChI is InChI=1S/C26H31ClF2N2O3/c1-22(2,3)7-6-16-4-5-17(10-19(16)27)26-9-8-25(28,29)11-18(26)12-31(21(34)30-26)24-13-23(14-24,15-24)20(32)33/h4-5,10,12H,6-9,11,13-15H2,1-3H3,(H,30,34)(H,32,33)/t23?,24?,26-/m0/s1.

What are the key properties of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 492.99 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 139530192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).