(5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

C17H16ClN5O2 — CID 137002453

IUPAC(5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESO=c1c2cnc(C3CCOC3)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C17H16ClN5O2/c18-12-3-1-10(2-4-12)13-8-22-16(24)14-7-19-15(11-5-6-25-9-11)23(14)21-17(22)20-13/h1-4,7,11,13H,5-6,8-9H2,(H,20,21)/t11?,13-/m1/s1
InChIKeyOXFWPVSLAAOWKW-GLGOKHISSA-N
MW357.80 g/mol
LogP2.22
Rot. Bonds2

About (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

(5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (PubChem CID 137002453) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-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-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
PubChem CID137002453
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name(5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESO=c1c2cnc(C3CCOC3)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C17H16ClN5O2/c18-12-3-1-10(2-4-12)13-8-22-16(24)14-7-19-15(11-5-6-25-9-11)23(14)21-17(22)20-13/h1-4,7,11,13H,5-6,8-9H2,(H,20,21)/t11?,13-/m1/s1
InChIKeyOXFWPVSLAAOWKW-GLGOKHISSA-N
XLogP2.22
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-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-(oxolan-3-yl)-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-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (CID 137002453) is (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-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-(oxolan-3-yl)-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-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is O=c1c2cnc(C3CCOC3)n2nc2n1C[C@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The InChIKey is OXFWPVSLAAOWKW-GLGOKHISSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c18-12-3-1-10(2-4-12)13-8-22-16(24)14-7-19-15(11-5-6-25-9-11)23(14)21-17(22)20-13/h1-4,7,11,13H,5-6,8-9H2,(H,20,21)/t11?,13-/m1/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
(5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one has a molecular weight of 357.80 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-12-(oxolan-3-yl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is sourced from PubChem (CID 137002453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).