(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

C26H28ClN3O4 — CID 133069796

IUPAC(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCc1cc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OC[C@@H]2Cc2ccccc2)no1
InChIInChI=1S/C26H28ClN3O4/c1-18-14-23(28-34-18)26(32)30-13-7-6-12-29(2)25(31)22-16-20(27)10-11-24(22)33-17-21(30)15-19-8-4-3-5-9-19/h3-5,8-11,14,16,21H,6-7,12-13,15,17H2,1-2H3/t21-/m0/s1
InChIKeySSTMPJSXYAPEEY-NRFANRHFSA-N
MW481.98 g/mol
LogP4.63
Rot. Bonds3

About (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (PubChem CID 133069796) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.

Molecular Properties

Compound Name(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID133069796
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCc1cc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OC[C@@H]2Cc2ccccc2)no1
InChIInChI=1S/C26H28ClN3O4/c1-18-14-23(28-34-18)26(32)30-13-7-6-12-29(2)25(31)22-16-20(27)10-11-24(22)33-17-21(30)15-19-8-4-3-5-9-19/h3-5,8-11,14,16,21H,6-7,12-13,15,17H2,1-2H3/t21-/m0/s1
InChIKeySSTMPJSXYAPEEY-NRFANRHFSA-N
XLogP4.63
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one with MolForge

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

Launch Full Analysis

Related Compounds

(4S)-4-benzyl-5-(5-chloropyridine-2-carbonyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078257
(4R)-4-benzyl-14-chloro-5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133071828
(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069699
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078244
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110062808
(4R)-4-benzyl-5-(2-methoxybenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133066654
(4R)-4-benzyl-10-methyl-5-[2-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066416
(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070452
(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133069575
(4R)-4-benzyl-5-hexanoyl-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133072488
(4S)-4-benzyl-5-(3-cyclopentylpropanoyl)-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079705

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The IUPAC name of (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (CID 133069796) is (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.
What is the SMILES notation for (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The canonical SMILES for (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is Cc1cc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OC[C@@H]2Cc2ccccc2)no1.
What is the InChIKey of (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The InChIKey is SSTMPJSXYAPEEY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-18-14-23(28-34-18)26(32)30-13-7-6-12-29(2)25(31)22-16-20(27)10-11-24(22)33-17-21(30)15-19-8-4-3-5-9-19/h3-5,8-11,14,16,21H,6-7,12-13,15,17H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
(4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one has a molecular weight of 481.98 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-14-chloro-10-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is sourced from PubChem (CID 133069796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).