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

C29H28N4O2 — CID 59604250

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C29H28N4O2/c1-18(2)33-26-7-5-4-6-22(26)16-27(33)29(34)32-12-13-35-28-11-9-20(14-23(28)17-32)21-8-10-24-25(15-21)31-19(3)30-24/h4-11,14-16,18H,12-13,17H2,1-3H3,(H,30,31)
InChIKeyHZIBRCRNRYDGGE-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.11
Rot. Bonds3

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

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone (PubChem CID 59604250) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
PubChem CID59604250
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C29H28N4O2/c1-18(2)33-26-7-5-4-6-22(26)16-27(33)29(34)32-12-13-35-28-11-9-20(14-23(28)17-32)21-8-10-24-25(15-21)31-19(3)30-24/h4-11,14-16,18H,12-13,17H2,1-3H3,(H,30,31)
InChIKeyHZIBRCRNRYDGGE-UHFFFAOYSA-N
XLogP6.11
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605111
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604614
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 59604308
2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile
CID 59604978
[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
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
CID 59604461

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]-(1-propan-2-ylindol-2-yl)methanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone (CID 59604250) is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone.
What is the SMILES notation for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C(C)C)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]-(1-propan-2-ylindol-2-yl)methanone?
The InChIKey is HZIBRCRNRYDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-18(2)33-26-7-5-4-6-22(26)16-27(33)29(34)32-12-13-35-28-11-9-20(14-23(28)17-32)21-8-10-24-25(15-21)31-19(3)30-24/h4-11,14-16,18H,12-13,17H2,1-3H3,(H,30,31).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone has a molecular weight of 464.57 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(1-propan-2-ylindol-2-yl)methanone is sourced from PubChem (CID 59604250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).