[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone

C28H23N3O2 — CID 68776184

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ccccc5c3)CCO4)cc2[nH]1
InChIInChI=1S/C28H23N3O2/c1-18-29-25-10-8-22(16-26(25)30-18)21-9-11-27-24(15-21)17-31(12-13-33-27)28(32)23-7-6-19-4-2-3-5-20(19)14-23/h2-11,14-16H,12-13,17H2,1H3,(H,29,30)
InChIKeyVXAWQBCSDXSKPQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.73
Rot. Bonds2

About [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone (PubChem CID 68776184) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
PubChem CID68776184
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ccccc5c3)CCO4)cc2[nH]1
InChIInChI=1S/C28H23N3O2/c1-18-29-25-10-8-22(16-26(25)30-18)21-9-11-27-24(15-21)17-31(12-13-33-27)28(32)23-7-6-19-4-2-3-5-20(19)14-23/h2-11,14-16H,12-13,17H2,1H3,(H,29,30)
InChIKeyVXAWQBCSDXSKPQ-UHFFFAOYSA-N
XLogP5.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone (CID 68776184) is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ccccc5c3)CCO4)cc2[nH]1.
What is the InChIKey of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone?
The InChIKey is VXAWQBCSDXSKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-18-29-25-10-8-22(16-26(25)30-18)21-9-11-27-24(15-21)17-31(12-13-33-27)28(32)23-7-6-19-4-2-3-5-20(19)14-23/h2-11,14-16H,12-13,17H2,1H3,(H,29,30).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone has a molecular weight of 433.51 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 68776184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).