(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C26H27N3O4 — CID 92594502

IUPAC(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(OC)c(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3-c3ccncc3)C2)c1
InChIInChI=1S/C26H27N3O4/c1-32-21-7-8-24(33-2)23(16-21)26(31)29-14-13-28-25(30)20(17-29)15-19-5-3-4-6-22(19)18-9-11-27-12-10-18/h3-12,16,20H,13-15,17H2,1-2H3,(H,28,30)/t20-/m1/s1
InChIKeyGQURTZKZKMLSCX-HXUWFJFHSA-N
MW445.52 g/mol
LogP3.20
Rot. Bonds6

About (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92594502) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92594502
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(OC)c(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3-c3ccncc3)C2)c1
InChIInChI=1S/C26H27N3O4/c1-32-21-7-8-24(33-2)23(16-21)26(31)29-14-13-28-25(30)20(17-29)15-19-5-3-4-6-22(19)18-9-11-27-12-10-18/h3-12,16,20H,13-15,17H2,1-2H3,(H,28,30)/t20-/m1/s1
InChIKeyGQURTZKZKMLSCX-HXUWFJFHSA-N
XLogP3.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606
1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230064
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062
(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92560289
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572685
1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6S)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572684

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92594502) is (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(OC)c(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3-c3ccncc3)C2)c1.
What is the InChIKey of (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GQURTZKZKMLSCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-21-7-8-24(33-2)23(16-21)26(31)29-14-13-28-25(30)20(17-29)15-19-5-3-4-6-22(19)18-9-11-27-12-10-18/h3-12,16,20H,13-15,17H2,1-2H3,(H,28,30)/t20-/m1/s1.
What are the key properties of (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 445.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92594502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).