N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide

C21H15ClN4O4 — CID 1423115

IUPACN-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)C[C@@H](c1ccc(Cl)cc1)CC2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O4/c22-15-5-1-12(2-6-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)13-3-7-16(8-4-13)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28)/t14-/m1/s1
InChIKeyLSROVNQGDVRQPQ-CQSZACIVSA-N
MW422.83 g/mol
LogP4.20
Rot. Bonds4

About N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide

N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide (PubChem CID 1423115) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
PubChem CID1423115
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC NameN-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)C[C@@H](c1ccc(Cl)cc1)CC2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O4/c22-15-5-1-12(2-6-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)13-3-7-16(8-4-13)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28)/t14-/m1/s1
InChIKeyLSROVNQGDVRQPQ-CQSZACIVSA-N
XLogP4.20
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.20
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

4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 1424137
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 4919434
4-methyl-N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2005385
3-chloro-N-[(7R)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2016919
N-[(7S)-7-(4-tert-butylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2044089
2-chloro-N-[7-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 3887888
(7S)-7-(4-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 41285448
3-methyl-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2026558
N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 3139680
N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2886839
2-ethyl-N-[(7R)-7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]butanamide
CID 2022304
1-(4-chlorophenyl)-3-[(7R)-5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl]urea
CID 7731993

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide (CID 1423115) is N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide is O=C(Nc1ncc2c(n1)C[C@@H](c1ccc(Cl)cc1)CC2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The InChIKey is LSROVNQGDVRQPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-15-5-1-12(2-6-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)13-3-7-16(8-4-13)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28)/t14-/m1/s1.
What are the key properties of N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide has a molecular weight of 422.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1423115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).