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

C31H34N4O2 — CID 67891952

IUPAC(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCC(Cc5ccccc5)C3)CCO4)cc2[nH]1
InChIInChI=1S/C31H34N4O2/c1-21-15-26(25-10-11-28-29(18-25)33-22(2)32-28)17-27-20-35(13-14-37-30(21)27)31(36)34-12-6-9-24(19-34)16-23-7-4-3-5-8-23/h3-5,7-8,10-11,15,17-18,24H,6,9,12-14,16,19-20H2,1-2H3,(H,32,33)
InChIKeyUYKIDUFNULONOQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.12
Rot. Bonds3

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

(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67891952) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID67891952
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCC(Cc5ccccc5)C3)CCO4)cc2[nH]1
InChIInChI=1S/C31H34N4O2/c1-21-15-26(25-10-11-28-29(18-25)33-22(2)32-28)17-27-20-35(13-14-37-30(21)27)31(36)34-12-6-9-24(19-34)16-23-7-4-3-5-8-23/h3-5,7-8,10-11,15,17-18,24H,6,9,12-14,16,19-20H2,1-2H3,(H,32,33)
InChIKeyUYKIDUFNULONOQ-UHFFFAOYSA-N
XLogP6.12
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 57344349
[4-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891979
2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 57345298
(3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 123987151
[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
[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891945
[2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 123513772
[9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone
CID 123732710
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383
1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidine-2-carboxylic acid
CID 123779971
[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67518036
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184

Frequently Asked Questions

What is the IUPAC name of (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67891952) is (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCC(Cc5ccccc5)C3)CCO4)cc2[nH]1.
What is the InChIKey of (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is UYKIDUFNULONOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21-15-26(25-10-11-28-29(18-25)33-22(2)32-28)17-27-20-35(13-14-37-30(21)27)31(36)34-12-6-9-24(19-34)16-23-7-4-3-5-8-23/h3-5,7-8,10-11,15,17-18,24H,6,9,12-14,16,19-20H2,1-2H3,(H,32,33).
What are the key properties of (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 494.64 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67891952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).