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

C16H16ClN5O — CID 137002426

IUPAC(5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESCC(C)c1ncc2c(=O)n3c(nn12)N[C@H](c1ccc(Cl)cc1)C3
InChIInChI=1S/C16H16ClN5O/c1-9(2)14-18-7-13-15(23)21-8-12(19-16(21)20-22(13)14)10-3-5-11(17)6-4-10/h3-7,9,12H,8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyPHBYWMVWVVQOID-LBPRGKRZSA-N
MW329.79 g/mol
LogP2.83
Rot. Bonds2

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

(5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (PubChem CID 137002426) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
PubChem CID137002426
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name(5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESCC(C)c1ncc2c(=O)n3c(nn12)N[C@H](c1ccc(Cl)cc1)C3
InChIInChI=1S/C16H16ClN5O/c1-9(2)14-18-7-13-15(23)21-8-12(19-16(21)20-22(13)14)10-3-5-11(17)6-4-10/h3-7,9,12H,8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyPHBYWMVWVVQOID-LBPRGKRZSA-N
XLogP2.83
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The IUPAC name of (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (CID 137002426) is (5R)-5-(4-chlorophenyl)-12-propan-2-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 (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is CC(C)c1ncc2c(=O)n3c(nn12)N[C@H](c1ccc(Cl)cc1)C3.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The InChIKey is PHBYWMVWVVQOID-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-9(2)14-18-7-13-15(23)21-8-12(19-16(21)20-22(13)14)10-3-5-11(17)6-4-10/h3-7,9,12H,8H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
(5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one has a molecular weight of 329.79 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-12-propan-2-yl-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is sourced from PubChem (CID 137002426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).