(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

C28H31FN4O4 — CID 41455625

IUPAC(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)cc(OC)c1OC
InChIInChI=1S/C28H31FN4O4/c1-17-26-21(13-18(14-23(26)34)19-15-24(35-2)27(37-4)25(16-19)36-3)31-28(30-17)33-11-9-32(10-12-33)22-8-6-5-7-20(22)29/h5-8,15-16,18H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyFAXKLJDOTSKMML-SFHVURJKSA-N
MW506.58 g/mol
LogP4.19
Rot. Bonds6

About (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 41455625) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID41455625
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)cc(OC)c1OC
InChIInChI=1S/C28H31FN4O4/c1-17-26-21(13-18(14-23(26)34)19-15-24(35-2)27(37-4)25(16-19)36-3)31-28(30-17)33-11-9-32(10-12-33)22-8-6-5-7-20(22)29/h5-8,15-16,18H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyFAXKLJDOTSKMML-SFHVURJKSA-N
XLogP4.19
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41285482
(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29109563
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629541
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7445342
(7R)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 27892857
(7S)-4-methyl-7-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7447113
(7S)-7-(4-chlorophenyl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 27892827
(7R)-7-(3,5-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41001721
(7R)-2-(2,3-dihydroindol-1-yl)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41386793
ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 41353068
2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902914
2-methyl-3-phenyl-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504011

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 41455625) is (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is COc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)cc(OC)c1OC.
What is the InChIKey of (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FAXKLJDOTSKMML-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-17-26-21(13-18(14-23(26)34)19-15-24(35-2)27(37-4)25(16-19)36-3)31-28(30-17)33-11-9-32(10-12-33)22-8-6-5-7-20(22)29/h5-8,15-16,18H,9-14H2,1-4H3/t18-/m0/s1.
What are the key properties of (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 506.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 41455625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).