(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one

C23H21N3O5 — CID 9011827

IUPAC(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H21N3O5/c1-30-20-12-17(19(26(28)29)13-21(20)31-2)22-24-18-11-7-6-10-16(18)23(27)25(22)14-15-8-4-3-5-9-15/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1
InChIKeyZHDUNAKRUIYTGC-QFIPXVFZSA-N
MW419.44 g/mol
LogP4.38
Rot. Bonds6

About (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011827) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011827
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H21N3O5/c1-30-20-12-17(19(26(28)29)13-21(20)31-2)22-24-18-11-7-6-10-16(18)23(27)25(22)14-15-8-4-3-5-9-15/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1
InChIKeyZHDUNAKRUIYTGC-QFIPXVFZSA-N
XLogP4.38
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.38
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

(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 73334573
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1131653
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780305
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006565
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9011827) is (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ZHDUNAKRUIYTGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-20-12-17(19(26(28)29)13-21(20)31-2)22-24-18-11-7-6-10-16(18)23(27)25(22)14-15-8-4-3-5-9-15/h3-13,22,24H,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 419.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).