1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C24H23N3O4 — CID 134794583

IUPAC1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCOc1ccc(-c2nc(C)nc3c2CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C24H23N3O4/c1-15-25-20-10-12-27(24(28)17-5-8-21-22(13-17)31-14-30-21)11-9-19(20)23(26-15)16-3-6-18(29-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyTZRCEILSWWXBQL-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.43
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 134794583) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID134794583
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCOc1ccc(-c2nc(C)nc3c2CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1
InChIInChI=1S/C24H23N3O4/c1-15-25-20-10-12-27(24(28)17-5-8-21-22(13-17)31-14-30-21)11-9-19(20)23(26-15)16-3-6-18(29-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyTZRCEILSWWXBQL-UHFFFAOYSA-N
XLogP3.43
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134789525
(6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134795013
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121035129
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 134794583) is 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is COc1ccc(-c2nc(C)nc3c2CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is TZRCEILSWWXBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-25-20-10-12-27(24(28)17-5-8-21-22(13-17)31-14-30-21)11-9-19(20)23(26-15)16-3-6-18(29-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 417.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 134794583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).