(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C21H17F2N3O — CID 41386692

IUPAC(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(Nc2ccc(F)cc2)nc2c1C(=O)C[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C21H17F2N3O/c1-12-20-18(26-21(24-12)25-17-8-6-16(23)7-9-17)10-14(11-19(20)27)13-2-4-15(22)5-3-13/h2-9,14H,10-11H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyPEQBAZKJOAOTBC-AWEZNQCLSA-N
MW365.38 g/mol
LogP4.72
Rot. Bonds3

About (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 41386692) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID41386692
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(Nc2ccc(F)cc2)nc2c1C(=O)C[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C21H17F2N3O/c1-12-20-18(26-21(24-12)25-17-8-6-16(23)7-9-17)10-14(11-19(20)27)13-2-4-15(22)5-3-13/h2-9,14H,10-11H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyPEQBAZKJOAOTBC-AWEZNQCLSA-N
XLogP4.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-2-(4-fluoroanilino)-4-methyl-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386690
2-(4-methoxyanilino)-7-(4-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 16583996
7-(4-fluorophenyl)-4-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 17228743
(7R)-2-anilino-4-methyl-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386580
(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29156655
(7S)-2-(4-fluoroanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 1389056
(7S)-2-anilino-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41299879
(7R)-7-(2-methoxyphenyl)-4-methyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629818
(7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 41386841
4,7-dimethyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 16584112
(7R)-7-(4-methoxyphenyl)-4-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 29101593
2-(4-chloroanilino)-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3581185

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 41386692) is (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(Nc2ccc(F)cc2)nc2c1C(=O)C[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is PEQBAZKJOAOTBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-12-20-18(26-21(24-12)25-17-8-6-16(23)7-9-17)10-14(11-19(20)27)13-2-4-15(22)5-3-13/h2-9,14H,10-11H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 365.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 41386692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).