(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C26H30N4O4 — CID 26138532

IUPAC(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(CC(C)C)C[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C26H30N4O4/c1-18(2)13-29-14-22(33-17-21-11-7-8-12-27-21)15-30(16-23(29)31)26(32)24-19(3)34-28-25(24)20-9-5-4-6-10-20/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1
InChIKeyONORNSKRENRAJC-JOCHJYFZSA-N
MW462.55 g/mol
LogP3.57
Rot. Bonds7

About (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26138532) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26138532
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(CC(C)C)C[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C26H30N4O4/c1-18(2)13-29-14-22(33-17-21-11-7-8-12-27-21)15-30(16-23(29)31)26(32)24-19(3)34-28-25(24)20-9-5-4-6-10-20/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1
InChIKeyONORNSKRENRAJC-JOCHJYFZSA-N
XLogP3.57
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26138532) is (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(CC(C)C)C[C@@H](OCc2ccccn2)C1.
What is the InChIKey of (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is ONORNSKRENRAJC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-18(2)13-29-14-22(33-17-21-11-7-8-12-27-21)15-30(16-23(29)31)26(32)24-19(3)34-28-25(24)20-9-5-4-6-10-20/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1.
What are the key properties of (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 462.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26138532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).