(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C33H34ClN3O4 — CID 133069944

IUPAC(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCCN1CCCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C33H34ClN3O4/c1-3-36-19-11-12-20-37(33(39)30-23(2)41-35-31(30)26-15-7-9-17-28(26)34)25(21-24-13-5-4-6-14-24)22-40-29-18-10-8-16-27(29)32(36)38/h4-10,13-18,25H,3,11-12,19-22H2,1-2H3/t25-/m0/s1
InChIKeyZVXLUECKNFMZIE-VWLOTQADSA-N
MW572.11 g/mol
LogP6.69
Rot. Bonds5

About (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069944) has the molecular formula C33H34ClN3O4 and a molecular weight of 572.11 g/mol. Its IUPAC name is (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID133069944
Molecular FormulaC33H34ClN3O4
Molecular Weight572.11 g/mol
Exact Mass571.22
IUPAC Name(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCCN1CCCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C33H34ClN3O4/c1-3-36-19-11-12-20-37(33(39)30-23(2)41-35-31(30)26-15-7-9-17-28(26)34)25(21-24-13-5-4-6-14-24)22-40-29-18-10-8-16-27(29)32(36)38/h4-10,13-18,25H,3,11-12,19-22H2,1-2H3/t25-/m0/s1
InChIKeyZVXLUECKNFMZIE-VWLOTQADSA-N
XLogP6.69
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(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
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-4-benzyl-10-ethyl-5-[4-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066859
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772
(4S)-4-benzyl-12-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077799
(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078595
(4S)-4-benzyl-10-ethyl-5-(2-phenylbutanoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133072273
(4R)-4-benzyl-5-(3-cyclopentylpropanoyl)-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069676
(4R)-4-benzyl-10-ethyl-5-[2-(4-methylanilino)acetyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133067757
(4S)-4-benzyl-10-ethyl-5-[1-(4-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070080
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069944) is (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CCN1CCCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is ZVXLUECKNFMZIE-VWLOTQADSA-N. The full InChI is InChI=1S/C33H34ClN3O4/c1-3-36-19-11-12-20-37(33(39)30-23(2)41-35-31(30)26-15-7-9-17-28(26)34)25(21-24-13-5-4-6-14-24)22-40-29-18-10-8-16-27(29)32(36)38/h4-10,13-18,25H,3,11-12,19-22H2,1-2H3/t25-/m0/s1.
What are the key properties of (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 572.11 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).