1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

C25H24N4O2 — CID 42276396

IUPAC1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCc1nc2ccc(C(=O)N3CCC(=O)N(Cc4ccc5ccccc5c4)CC3)cc2[nH]1
InChIInChI=1S/C25H24N4O2/c1-17-26-22-9-8-21(15-23(22)27-17)25(31)28-11-10-24(30)29(13-12-28)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-15H,10-13,16H2,1H3,(H,26,27)
InChIKeyQYZPZYLMUGPSJK-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.90
Rot. Bonds3

About 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 42276396) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID42276396
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCc1nc2ccc(C(=O)N3CCC(=O)N(Cc4ccc5ccccc5c4)CC3)cc2[nH]1
InChIInChI=1S/C25H24N4O2/c1-17-26-22-9-8-21(15-23(22)27-17)25(31)28-11-10-24(30)29(13-12-28)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-15H,10-13,16H2,1H3,(H,26,27)
InChIKeyQYZPZYLMUGPSJK-UHFFFAOYSA-N
XLogP3.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one
CID 118757851
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 26400042
3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814711
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one (CID 42276396) is 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one is Cc1nc2ccc(C(=O)N3CCC(=O)N(Cc4ccc5ccccc5c4)CC3)cc2[nH]1.
What is the InChIKey of 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is QYZPZYLMUGPSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-17-26-22-9-8-21(15-23(22)27-17)25(31)28-11-10-24(30)29(13-12-28)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-15H,10-13,16H2,1H3,(H,26,27).
What are the key properties of 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 412.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 42276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).