(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid

C31H33ClN2O4 — CID 139511658

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511658) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 139511658
• Molecular Formula: C31H33ClN2O4
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.21
• IUPAC Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: CC(C)N1CCOc2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3c3ccc(C(C)(C)C)c(Cl)c3)cc21
• InChI: InChI=1S/C31H33ClN2O4/c1-18(2)33-14-15-38-26-13-10-19(16-25(26)33)28-27(30(36)37)21-8-6-7-9-22(21)29(35)34(28)20-11-12-23(24(32)17-20)31(3,4)5/h6-13,16-18,27-28H,14-15H2,1-5H3,(H,36,37)/t27-,28+/m0/s1
• InChIKey: YRMMOXIYLYCVEJ-WUFINQPMSA-N
• XLogP: 6.81
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511658) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)N1CCOc2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3c3ccc(C(C)(C)C)c(Cl)c3)cc21.

What is the InChIKey of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is YRMMOXIYLYCVEJ-WUFINQPMSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-18(2)33-14-15-38-26-13-10-19(16-25(26)33)28-27(30(36)37)21-8-6-7-9-22(21)29(35)34(28)20-11-12-23(24(32)17-20)31(3,4)5/h6-13,16-18,27-28H,14-15H2,1-5H3,(H,36,37)/t27-,28+/m0/s1.

What are the key properties of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid?

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 533.07 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).