[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H35N5O3 — CID 123720771

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)N3CCOc4c(C)cc(-c5ccc6c(c5)NC(C)N6)cc4C3)CC2)c1
InChIInChI=1S/C30H35N5O3/c1-20-15-23(22-7-8-27-28(17-22)32-21(2)31-27)16-24-19-35(13-14-38-29(20)24)30(36)34-11-9-33(10-12-34)25-5-4-6-26(18-25)37-3/h4-8,15-18,21,31-32H,9-14,19H2,1-3H3
InChIKeyNWOTUBGOCJGVTP-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.99
Rot. Bonds3

About [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 123720771) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID123720771
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)N3CCOc4c(C)cc(-c5ccc6c(c5)NC(C)N6)cc4C3)CC2)c1
InChIInChI=1S/C30H35N5O3/c1-20-15-23(22-7-8-27-28(17-22)32-21(2)31-27)16-24-19-35(13-14-38-29(20)24)30(36)34-11-9-33(10-12-34)25-5-4-6-26(18-25)37-3/h4-8,15-18,21,31-32H,9-14,19H2,1-3H3
InChIKeyNWOTUBGOCJGVTP-UHFFFAOYSA-N
XLogP4.99
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 57344972
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
[4-(3-methoxyphenyl)piperazin-1-yl]-morpholin-3-ylmethanone
CID 119829383
[4-(3-methoxyphenyl)piperazin-1-yl]-[5-(5-methylfuran-2-yl)pyrazolidin-3-yl]methanone
CID 134067077
[4-(3-methoxyphenyl)piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119829453
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 38575552
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 123720771) is [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1cccc(N2CCN(C(=O)N3CCOc4c(C)cc(-c5ccc6c(c5)NC(C)N6)cc4C3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is NWOTUBGOCJGVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20-15-23(22-7-8-27-28(17-22)32-21(2)31-27)16-24-19-35(13-14-38-29(20)24)30(36)34-11-9-33(10-12-34)25-5-4-6-26(18-25)37-3/h4-8,15-18,21,31-32H,9-14,19H2,1-3H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 513.64 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 123720771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).