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

C30H32N4O2 — CID 57344349

IUPAC[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(c5ccccc5)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C30H32N4O2/c1-20-16-25(24-8-9-27-28(18-24)32-21(2)31-27)17-26-19-34(14-15-36-29(20)26)30(35)33-12-10-23(11-13-33)22-6-4-3-5-7-22/h3-9,16-18,23H,10-15,19H2,1-2H3,(H,31,32)
InChIKeyPPBSXPFBEGIMNM-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.04
Rot. Bonds2

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

[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 57344349) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID57344349
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(c5ccccc5)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C30H32N4O2/c1-20-16-25(24-8-9-27-28(18-24)32-21(2)31-27)17-26-19-34(14-15-36-29(20)26)30(35)33-12-10-23(11-13-33)22-6-4-3-5-7-22/h3-9,16-18,23H,10-15,19H2,1-2H3,(H,31,32)
InChIKeyPPBSXPFBEGIMNM-UHFFFAOYSA-N
XLogP6.04
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [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) is [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(c5ccccc5)CC3)CCO4)cc2[nH]1.
What is the InChIKey of [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is PPBSXPFBEGIMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-20-16-25(24-8-9-27-28(18-24)32-21(2)31-27)17-26-19-34(14-15-36-29(20)26)30(35)33-12-10-23(11-13-33)22-6-4-3-5-7-22/h3-9,16-18,23H,10-15,19H2,1-2H3,(H,31,32).
What are the key properties of [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone?
[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 480.61 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 57344349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).