(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one

C16H14Cl3N5O — CID 135512058

IUPAC(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one
SMILESCC[C@@H]1Cn2c(-c3cc(Cl)cc(Cl)c3Cl)nc3c2c(nc(=O)n3C)N1
InChIInChI=1S/C16H14Cl3N5O/c1-3-8-6-24-12-13(20-8)21-16(25)23(2)15(12)22-14(24)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,20,21,25)/t8-/m1/s1
InChIKeyUEBPCBTYBWNEJZ-MRVPVSSYSA-N
MW398.68 g/mol
LogP3.96
Rot. Bonds2

About (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one

(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one (PubChem CID 135512058) has the molecular formula C16H14Cl3N5O and a molecular weight of 398.68 g/mol. Its IUPAC name is (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one.

Molecular Properties

Compound Name(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one
PubChem CID135512058
Molecular FormulaC16H14Cl3N5O
Molecular Weight398.68 g/mol
Exact Mass397.03
IUPAC Name(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one
SMILESCC[C@@H]1Cn2c(-c3cc(Cl)cc(Cl)c3Cl)nc3c2c(nc(=O)n3C)N1
InChIInChI=1S/C16H14Cl3N5O/c1-3-8-6-24-12-13(20-8)21-16(25)23(2)15(12)22-14(24)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,20,21,25)/t8-/m1/s1
InChIKeyUEBPCBTYBWNEJZ-MRVPVSSYSA-N
XLogP3.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one?
The IUPAC name of (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one (CID 135512058) is (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one.
What is the SMILES notation for (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one?
The canonical SMILES for (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one is CC[C@@H]1Cn2c(-c3cc(Cl)cc(Cl)c3Cl)nc3c2c(nc(=O)n3C)N1.
What is the InChIKey of (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one?
The InChIKey is UEBPCBTYBWNEJZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14Cl3N5O/c1-3-8-6-24-12-13(20-8)21-16(25)23(2)15(12)22-14(24)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,20,21,25)/t8-/m1/s1.
What are the key properties of (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one?
(10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one has a molecular weight of 398.68 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-ethyl-5-methyl-2-(2,3,5-trichlorophenyl)-1,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7-trien-6-one is sourced from PubChem (CID 135512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).