(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one

C23H29N3O5 — CID 26221312

IUPAC(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cc(CO[C@H]2CN(C(=O)c3ccncc3)CC(=O)N(C(C)C)C2)cc(OC)c1
InChIInChI=1S/C23H29N3O5/c1-16(2)26-13-21(31-15-17-9-19(29-3)11-20(10-17)30-4)12-25(14-22(26)27)23(28)18-5-7-24-8-6-18/h5-11,16,21H,12-15H2,1-4H3/t21-/m0/s1
InChIKeyJZANBVKKJWSWLY-NRFANRHFSA-N
MW427.50 g/mol
LogP2.38
Rot. Bonds7

About (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one

(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 26221312) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
PubChem CID26221312
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cc(CO[C@H]2CN(C(=O)c3ccncc3)CC(=O)N(C(C)C)C2)cc(OC)c1
InChIInChI=1S/C23H29N3O5/c1-16(2)26-13-21(31-15-17-9-19(29-3)11-20(10-17)30-4)12-25(14-22(26)27)23(28)18-5-7-24-8-6-18/h5-11,16,21H,12-15H2,1-4H3/t21-/m0/s1
InChIKeyJZANBVKKJWSWLY-NRFANRHFSA-N
XLogP2.38
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161390
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
CID 45161788
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
(6S)-4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26227807
(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one (CID 26221312) is (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one is COc1cc(CO[C@H]2CN(C(=O)c3ccncc3)CC(=O)N(C(C)C)C2)cc(OC)c1.
What is the InChIKey of (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is JZANBVKKJWSWLY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-16(2)26-13-21(31-15-17-9-19(29-3)11-20(10-17)30-4)12-25(14-22(26)27)23(28)18-5-7-24-8-6-18/h5-11,16,21H,12-15H2,1-4H3/t21-/m0/s1.
What are the key properties of (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one?
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 427.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26221312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).