4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide

C30H32N4O3 — CID 59604461

IUPAC4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C30H32N4O3/c1-4-25(5-2)33-29(35)20-6-8-21(9-7-20)30(36)34-14-15-37-28-13-11-22(16-24(28)18-34)23-10-12-26-27(17-23)32-19(3)31-26/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyKHFFELIFJUKDOW-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.49
Rot. Bonds6

About 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide

4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide (PubChem CID 59604461) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
PubChem CID59604461
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C30H32N4O3/c1-4-25(5-2)33-29(35)20-6-8-21(9-7-20)30(36)34-14-15-37-28-13-11-22(16-24(28)18-34)23-10-12-26-27(17-23)32-19(3)31-26/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyKHFFELIFJUKDOW-UHFFFAOYSA-N
XLogP5.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(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-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(3-chloro-4-ethoxyphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68773813
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604993
[4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68789164
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91512143
[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
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide?
The IUPAC name of 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide (CID 59604461) is 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc1.
What is the InChIKey of 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide?
The InChIKey is KHFFELIFJUKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-4-25(5-2)33-29(35)20-6-8-21(9-7-20)30(36)34-14-15-37-28-13-11-22(16-24(28)18-34)23-10-12-26-27(17-23)32-19(3)31-26/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide?
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide has a molecular weight of 496.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 59604461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).