[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone

C29H31N3O3 — CID 173109891

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
SMILESCC(C)(C)CCOc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)12-14-34-24-8-4-20(5-9-24)28(33)32-13-15-35-27-11-7-21(16-23(27)18-32)22-6-10-25-26(17-22)31-19-30-25/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,30,31)
InChIKeySSBVJJFYPQEEGO-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.08
Rot. Bonds5

About [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone (PubChem CID 173109891) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
PubChem CID173109891
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
SMILESCC(C)(C)CCOc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)12-14-34-24-8-4-20(5-9-24)28(33)32-13-15-35-27-11-7-21(16-23(27)18-32)22-6-10-25-26(17-22)31-19-30-25/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,30,31)
InChIKeySSBVJJFYPQEEGO-UHFFFAOYSA-N
XLogP6.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone (CID 173109891) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone is CC(C)(C)CCOc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone?
The InChIKey is SSBVJJFYPQEEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-29(2,3)12-14-34-24-8-4-20(5-9-24)28(33)32-13-15-35-27-11-7-21(16-23(27)18-32)22-6-10-25-26(17-22)31-19-30-25/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,30,31).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone has a molecular weight of 469.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone is sourced from PubChem (CID 173109891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).