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

C27H33ClF2N2O3 — CID 139548705

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

3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid (PubChem CID 139548705) has the molecular formula C27H33ClF2N2O3 and a molecular weight of 507.02 g/mol. Its IUPAC name is 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid
• PubChem CID: 139548705
• Molecular Formula: C27H33ClF2N2O3
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.21
• IUPAC Name: 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid
• SMILES: CC1=C(C(=O)O)CC1(C)N1C=C2CC(F)(F)CC[C@]2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
• InChI: InChI=1S/C27H33ClF2N2O3/c1-16-20(22(33)34)14-25(16,5)32-15-19-13-26(29,30)10-11-27(19,31-23(32)35)18-7-6-17(21(28)12-18)8-9-24(2,3)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,31,35)(H,33,34)/t25?,27-/m1/s1
• InChIKey: TWXDIEYRRCQLSB-ZCJYOONXSA-N
• XLogP: 6.81
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid (CID 139548705) is 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid.

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

The canonical SMILES for 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid is CC1=C(C(=O)O)CC1(C)N1C=C2CC(F)(F)CC[C@]2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O.

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

The InChIKey is TWXDIEYRRCQLSB-ZCJYOONXSA-N. The full InChI is InChI=1S/C27H33ClF2N2O3/c1-16-20(22(33)34)14-25(16,5)32-15-19-13-26(29,30)10-11-27(19,31-23(32)35)18-7-6-17(21(28)12-18)8-9-24(2,3)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,31,35)(H,33,34)/t25?,27-/m1/s1.

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

3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid has a molecular weight of 507.02 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid is sourced from PubChem (CID 139548705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).