7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

C16H13FN4O3 — CID 135562769

IUPAC7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(Cc1cccc(F)c1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN4O3/c1-20(8-10-3-2-4-11(17)5-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyNTAMKZNVIHOPSW-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.61
Rot. Bonds4

About 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one

7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 135562769) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID135562769
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(Cc1cccc(F)c1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN4O3/c1-20(8-10-3-2-4-11(17)5-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyNTAMKZNVIHOPSW-UHFFFAOYSA-N
XLogP2.61
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.61
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'}

Analyze 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289198
7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562754
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-(3-methoxypropyl)-2-[methyl-(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 135620286
6-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 43330314
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one (CID 135562769) is 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is CN(Cc1cccc(F)c1)c1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is NTAMKZNVIHOPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-20(8-10-3-2-4-11(17)5-10)14-7-13-12(6-15(14)21(23)24)16(22)19-9-18-13/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 328.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135562769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).