[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H31FN4O2 — CID 67514630

IUPAC[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(C)c(F)c3)CCO4)cc2[nH]1
InChIInChI=1S/C30H31FN4O2/c1-19-6-7-23(16-25(19)31)28-5-3-4-12-35(28)30(36)34-13-14-37-29-11-9-21(15-24(29)18-34)22-8-10-26-27(17-22)33-20(2)32-26/h6-11,15-17,28H,3-5,12-14,18H2,1-2H3,(H,32,33)
InChIKeyXMHXIKNMIYDLEC-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.53
Rot. Bonds2

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

[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67514630) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID67514630
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(C)c(F)c3)CCO4)cc2[nH]1
InChIInChI=1S/C30H31FN4O2/c1-19-6-7-23(16-25(19)31)28-5-3-4-12-35(28)30(36)34-13-14-37-29-11-9-21(15-24(29)18-34)22-8-10-26-27(17-22)33-20(2)32-26/h6-11,15-17,28H,3-5,12-14,18H2,1-2H3,(H,32,33)
InChIKeyXMHXIKNMIYDLEC-UHFFFAOYSA-N
XLogP6.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67514630) is [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(C)c(F)c3)CCO4)cc2[nH]1.
What is the InChIKey of [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is XMHXIKNMIYDLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-19-6-7-23(16-25(19)31)28-5-3-4-12-35(28)30(36)34-13-14-37-29-11-9-21(15-24(29)18-34)22-8-10-26-27(17-22)33-20(2)32-26/h6-11,15-17,28H,3-5,12-14,18H2,1-2H3,(H,32,33).
What are the key properties of [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 498.60 g/mol, XLogP of 6.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67514630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).