3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one

C19H15FN4O — CID 135838219

IUPAC3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(CNc4ccc(F)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C19H15FN4O/c20-13-4-6-14(7-5-13)22-10-11-1-2-12-3-8-16-17(15(12)9-11)18(25)24-19(21)23-16/h1-9,22H,10H2,(H3,21,23,24,25)
InChIKeyHNYGYCAECLFPNE-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.41
Rot. Bonds3

About 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one

3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one (PubChem CID 135838219) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
PubChem CID135838219
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(CNc4ccc(F)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C19H15FN4O/c20-13-4-6-14(7-5-13)22-10-11-1-2-12-3-8-16-17(15(12)9-11)18(25)24-19(21)23-16/h1-9,22H,10H2,(H3,21,23,24,25)
InChIKeyHNYGYCAECLFPNE-UHFFFAOYSA-N
XLogP3.41
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde
CID 137084033
2-amino-7-fluoro-3H-quinazolin-4-one;vanadium
CID 160605565
3-amino-9-ethoxy-2H-benzo[f]quinazolin-1-one
CID 135838153
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807
2-N-ethyl-5-N-[(4-fluorophenyl)methyl]-3H-benzimidazole-2,5-diamine
CID 110170414
5-N-[(3,4-difluorophenyl)methyl]pyridine-2,5-diamine
CID 54965666
N-[(4-fluorophenyl)methyl]-3-methyl-2H-indazol-5-amine
CID 70841013
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
CID 29054094
methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
CID 135516843
(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid
CID 135474773
2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
CID 135474303

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one (CID 135838219) is 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3ccc(CNc4ccc(F)cc4)cc3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one?
The InChIKey is HNYGYCAECLFPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c20-13-4-6-14(7-5-13)22-10-11-1-2-12-3-8-16-17(15(12)9-11)18(25)24-19(21)23-16/h1-9,22H,10H2,(H3,21,23,24,25).
What are the key properties of 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one?
3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one has a molecular weight of 334.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).