1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone

C24H24FN3O2 — CID 97404716

IUPAC1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc(-c4ccc(F)cc4)nc(C)c3CC2)cc1
InChIInChI=1S/C24H24FN3O2/c1-16-21-11-13-28(23(29)15-17-3-9-20(30-2)10-4-17)14-12-22(21)27-24(26-16)18-5-7-19(25)8-6-18/h3-10H,11-15H2,1-2H3
InChIKeyWUGUMWQPADYSKV-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone

1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 97404716) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID97404716
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc(-c4ccc(F)cc4)nc(C)c3CC2)cc1
InChIInChI=1S/C24H24FN3O2/c1-16-21-11-13-28(23(29)15-17-3-9-20(30-2)10-4-17)14-12-22(21)27-24(26-16)18-5-7-19(25)8-6-18/h3-10H,11-15H2,1-2H3
InChIKeyWUGUMWQPADYSKV-UHFFFAOYSA-N
XLogP3.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone
CID 97404713
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[4-[ethyl(methyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 7361156
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
(4-fluorophenyl)-[2-(4-methoxyphenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792089
2-(4-fluorophenyl)-1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 7225721
2-(4-fluorophenyl)-1-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46073296
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
(4-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 53146954
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone (CID 97404716) is 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCc3nc(-c4ccc(F)cc4)nc(C)c3CC2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is WUGUMWQPADYSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-21-11-13-28(23(29)15-17-3-9-20(30-2)10-4-17)14-12-22(21)27-24(26-16)18-5-7-19(25)8-6-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 405.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 97404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).