(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one

C25H27F3N4O2 — CID 177430655

IUPAC(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
SMILESC[C@@H]1NC(=O)CCCCCn2nnc(c2-c2ccc(C(F)(F)F)cc2)COC1c1ccccc1
InChIInChI=1S/C25H27F3N4O2/c1-17-24(19-8-4-2-5-9-19)34-16-21-23(18-11-13-20(14-12-18)25(26,27)28)32(31-30-21)15-7-3-6-10-22(33)29-17/h2,4-5,8-9,11-14,17,24H,3,6-7,10,15-16H2,1H3,(H,29,33)/t17-,24?/m0/s1
InChIKeyUOPDLCCLAJRWCG-KEJDIYNNSA-N
MW472.51 g/mol
LogP5.30
Rot. Bonds2

About (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one

(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one (PubChem CID 177430655) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one.

Molecular Properties

Compound Name(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
PubChem CID177430655
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
SMILESC[C@@H]1NC(=O)CCCCCn2nnc(c2-c2ccc(C(F)(F)F)cc2)COC1c1ccccc1
InChIInChI=1S/C25H27F3N4O2/c1-17-24(19-8-4-2-5-9-19)34-16-21-23(18-11-13-20(14-12-18)25(26,27)28)32(31-30-21)15-7-3-6-10-22(33)29-17/h2,4-5,8-9,11-14,17,24H,3,6-7,10,15-16H2,1H3,(H,29,33)/t17-,24?/m0/s1
InChIKeyUOPDLCCLAJRWCG-KEJDIYNNSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The IUPAC name of (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one (CID 177430655) is (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one.
What is the SMILES notation for (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The canonical SMILES for (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one is C[C@@H]1NC(=O)CCCCCn2nnc(c2-c2ccc(C(F)(F)F)cc2)COC1c1ccccc1.
What is the InChIKey of (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The InChIKey is UOPDLCCLAJRWCG-KEJDIYNNSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-17-24(19-8-4-2-5-9-19)34-16-21-23(18-11-13-20(14-12-18)25(26,27)28)32(31-30-21)15-7-3-6-10-22(33)29-17/h2,4-5,8-9,11-14,17,24H,3,6-7,10,15-16H2,1H3,(H,29,33)/t17-,24?/m0/s1.
What are the key properties of (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one has a molecular weight of 472.51 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one is sourced from PubChem (CID 177430655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).