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

C22H20FN3O2 — CID 29156655

IUPAC(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccccc1[C@@H]1CC(=O)c2c(C)nc(Nc3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H20FN3O2/c1-13-21-18(26-22(24-13)25-16-9-7-15(23)8-10-16)11-14(12-19(21)27)17-5-3-4-6-20(17)28-2/h3-10,14H,11-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyIRWKCXDDYYEUQA-AWEZNQCLSA-N
MW377.42 g/mol
LogP4.59
Rot. Bonds4

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

(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29156655) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID29156655
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccccc1[C@@H]1CC(=O)c2c(C)nc(Nc3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H20FN3O2/c1-13-21-18(26-22(24-13)25-16-9-7-15(23)8-10-16)11-14(12-19(21)27)17-5-3-4-6-20(17)28-2/h3-10,14H,11-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyIRWKCXDDYYEUQA-AWEZNQCLSA-N
XLogP4.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(2-methoxyphenyl)-4-methyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629818
(7S)-2-(4-fluoroanilino)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41386692
(7R)-2-(4-fluoroanilino)-4-methyl-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386690
(7S)-2-anilino-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41299879
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
(7S)-2-(4-methoxyanilino)-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41064414
(7R)-2-anilino-4-methyl-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386580
(7R)-7-(3,4-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 41285748
(7S)-7-(3,4-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 41285745
(7R)-7-(4-methoxyphenyl)-4-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 29101593
4,7-dimethyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 16584112

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 29156655) is (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is COc1ccccc1[C@@H]1CC(=O)c2c(C)nc(Nc3ccc(F)cc3)nc2C1.
What is the InChIKey of (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is IRWKCXDDYYEUQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-13-21-18(26-22(24-13)25-16-9-7-15(23)8-10-16)11-14(12-19(21)27)17-5-3-4-6-20(17)28-2/h3-10,14H,11-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 377.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29156655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).