3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one

C22H18FN3O4 — CID 73334573

IUPAC3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(C2Nc3ccccc3C(=O)N2Cc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18FN3O4/c1-30-19-8-4-6-17(20(19)26(28)29)21-24-18-7-3-2-5-16(18)22(27)25(21)13-14-9-11-15(23)12-10-14/h2-12,21,24H,13H2,1H3
InChIKeyZXMTUEUKDZRRCR-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.51
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one

3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 73334573) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID73334573
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(C2Nc3ccccc3C(=O)N2Cc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18FN3O4/c1-30-19-8-4-6-17(20(19)26(28)29)21-24-18-7-3-2-5-16(18)22(27)25(21)13-14-9-11-15(23)12-10-14/h2-12,21,24H,13H2,1H3
InChIKeyZXMTUEUKDZRRCR-UHFFFAOYSA-N
XLogP4.51
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
3-ethyl-2-(5-fluoro-2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 166215044
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(2S)-2-(2,3-dimethoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009187
(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006565
(2S)-2-(2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009021
3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780305
(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
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 73334573) is 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1cccc(C2Nc3ccccc3C(=O)N2Cc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ZXMTUEUKDZRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-30-19-8-4-6-17(20(19)26(28)29)21-24-18-7-3-2-5-16(18)22(27)25(21)13-14-9-11-15(23)12-10-14/h2-12,21,24H,13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 407.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 73334573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).