(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

C23H27N5O3 — CID 92618988

IUPAC(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCOCCn1cnc2cc(C(=O)N3CCN(C)C(=O)[C@H](Cc4ccccn4)C3)ccc21
InChIInChI=1S/C23H27N5O3/c1-26-9-10-27(15-18(22(26)29)13-19-5-3-4-8-24-19)23(30)17-6-7-21-20(14-17)25-16-28(21)11-12-31-2/h3-8,14,16,18H,9-13,15H2,1-2H3/t18-/m1/s1
InChIKeyPYOPXUMWRIUWHW-GOSISDBHSA-N
MW421.50 g/mol
LogP1.85
Rot. Bonds6

About (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 92618988) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID92618988
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCOCCn1cnc2cc(C(=O)N3CCN(C)C(=O)[C@H](Cc4ccccn4)C3)ccc21
InChIInChI=1S/C23H27N5O3/c1-26-9-10-27(15-18(22(26)29)13-19-5-3-4-8-24-19)23(30)17-6-7-21-20(14-17)25-16-28(21)11-12-31-2/h3-8,14,16,18H,9-13,15H2,1-2H3/t18-/m1/s1
InChIKeyPYOPXUMWRIUWHW-GOSISDBHSA-N
XLogP1.85
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (CID 92618988) is (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is COCCn1cnc2cc(C(=O)N3CCN(C)C(=O)[C@H](Cc4ccccn4)C3)ccc21.
What is the InChIKey of (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is PYOPXUMWRIUWHW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26-9-10-27(15-18(22(26)29)13-19-5-3-4-8-24-19)23(30)17-6-7-21-20(14-17)25-16-28(21)11-12-31-2/h3-8,14,16,18H,9-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 421.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92618988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).