(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

C14H9ClF3N5O — CID 137002466

IUPAC(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESO=c1c2cnc(C(F)(F)F)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H9ClF3N5O/c15-8-3-1-7(2-4-8)9-6-22-11(24)10-5-19-12(14(16,17)18)23(10)21-13(22)20-9/h1-5,9H,6H2,(H,20,21)/t9-/m1/s1
InChIKeyGJIVXSVNKBZWQK-SECBINFHSA-N
MW355.71 g/mol
LogP2.73
Rot. Bonds1

About (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (PubChem CID 137002466) has the molecular formula C14H9ClF3N5O and a molecular weight of 355.71 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
PubChem CID137002466
Molecular FormulaC14H9ClF3N5O
Molecular Weight355.71 g/mol
Exact Mass355.04
IUPAC Name(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESO=c1c2cnc(C(F)(F)F)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H9ClF3N5O/c15-8-3-1-7(2-4-8)9-6-22-11(24)10-5-19-12(14(16,17)18)23(10)21-13(22)20-9/h1-5,9H,6H2,(H,20,21)/t9-/m1/s1
InChIKeyGJIVXSVNKBZWQK-SECBINFHSA-N
XLogP2.73
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The IUPAC name of (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (CID 137002466) is (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is O=c1c2cnc(C(F)(F)F)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The InChIKey is GJIVXSVNKBZWQK-SECBINFHSA-N. The full InChI is InChI=1S/C14H9ClF3N5O/c15-8-3-1-7(2-4-8)9-6-22-11(24)10-5-19-12(14(16,17)18)23(10)21-13(22)20-9/h1-5,9H,6H2,(H,20,21)/t9-/m1/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
(5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one has a molecular weight of 355.71 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-12-(trifluoromethyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is sourced from PubChem (CID 137002466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).