(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

C30H31F3N2O3 — CID 133066859

IUPAC(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
SMILESCCN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C30H31F3N2O3/c1-2-34-18-8-9-19-35(28(36)23-14-16-24(17-15-23)30(31,32)33)25(20-22-10-4-3-5-11-22)21-38-27-13-7-6-12-26(27)29(34)37/h3-7,10-17,25H,2,8-9,18-21H2,1H3/t25-/m0/s1
InChIKeyVOTKGMHNCHGFEV-VWLOTQADSA-N
MW524.58 g/mol
LogP6.09
Rot. Bonds4

About (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

(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 (PubChem CID 133066859) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133066859
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name(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
SMILESCCN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C30H31F3N2O3/c1-2-34-18-8-9-19-35(28(36)23-14-16-24(17-15-23)30(31,32)33)25(20-22-10-4-3-5-11-22)21-38-27-13-7-6-12-26(27)29(34)37/h3-7,10-17,25H,2,8-9,18-21H2,1H3/t25-/m0/s1
InChIKeyVOTKGMHNCHGFEV-VWLOTQADSA-N
XLogP6.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078593
(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
(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
(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-3-carbonyl)-4-benzyl-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079604
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is VOTKGMHNCHGFEV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-2-34-18-8-9-19-35(28(36)23-14-16-24(17-15-23)30(31,32)33)25(20-22-10-4-3-5-11-22)21-38-27-13-7-6-12-26(27)29(34)37/h3-7,10-17,25H,2,8-9,18-21H2,1H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.58 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).