4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide

C24H22N4O4 — CID 1424137

IUPAC4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
SMILESCC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C2)cc1
InChIInChI=1S/C24H22N4O4/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(29)12-18)13-25-24(26-21)27-23(30)17-7-9-19(10-8-17)28(31)32/h3-10,13-14,18H,11-12H2,1-2H3,(H,25,26,27,30)/t18-/m0/s1
InChIKeyIVZFLAYIPRSAIA-SFHVURJKSA-N
MW430.46 g/mol
LogP4.67
Rot. Bonds5

About 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide

4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide (PubChem CID 1424137) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
PubChem CID1424137
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
SMILESCC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C2)cc1
InChIInChI=1S/C24H22N4O4/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(29)12-18)13-25-24(26-21)27-23(30)17-7-9-19(10-8-17)28(31)32/h3-10,13-14,18H,11-12H2,1-2H3,(H,25,26,27,30)/t18-/m0/s1
InChIKeyIVZFLAYIPRSAIA-SFHVURJKSA-N
XLogP4.67
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 1423115
4-methyl-N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2005385
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 4919434
3-methyl-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2026558
N-[(7S)-7-(4-tert-butylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2044089
3-chloro-N-[(7R)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2016919
N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 3139680
2-chloro-N-[7-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 3887888
2-ethyl-N-[(7R)-7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]butanamide
CID 2022304
2-ethyl-N-[(7R)-7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]butanamide
CID 7354512
N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2886839
2-(4-chlorophenyl)sulfanyl-N-[(7S)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 1491873

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide (CID 1424137) is 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide is CC(C)c1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C2)cc1.
What is the InChIKey of 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide?
The InChIKey is IVZFLAYIPRSAIA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(29)12-18)13-25-24(26-21)27-23(30)17-7-9-19(10-8-17)28(31)32/h3-10,13-14,18H,11-12H2,1-2H3,(H,25,26,27,30)/t18-/m0/s1.
What are the key properties of 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide?
4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide has a molecular weight of 430.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide is sourced from PubChem (CID 1424137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).