(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

C29H29F3N2O3 — CID 133066416

IUPAC(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
SMILESCN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H29F3N2O3/c1-33-17-9-10-18-34(28(36)23-13-5-7-15-25(23)29(30,31)32)22(19-21-11-3-2-4-12-21)20-37-26-16-8-6-14-24(26)27(33)35/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m1/s1
InChIKeyQSFATVBMWJDFRT-JOCHJYFZSA-N
MW510.56 g/mol
LogP5.70
Rot. Bonds3

About (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

(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 (PubChem CID 133066416) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133066416
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(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
SMILESCN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H29F3N2O3/c1-33-17-9-10-18-34(28(36)23-13-5-7-15-25(23)29(30,31)32)22(19-21-11-3-2-4-12-21)20-37-26-16-8-6-14-24(26)27(33)35/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m1/s1
InChIKeyQSFATVBMWJDFRT-JOCHJYFZSA-N
XLogP5.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCN(C(=O)c2ccccc2C(F)(F)F)[C@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is QSFATVBMWJDFRT-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-33-17-9-10-18-34(28(36)23-13-5-7-15-25(23)29(30,31)32)22(19-21-11-3-2-4-12-21)20-37-26-16-8-6-14-24(26)27(33)35/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.56 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133066416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).