(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

C20H16ClN5 — CID 67916186

IUPAC(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESC[C@H]1N=C2c3cnn(-c4ccccc4)c3N=C(Cl)N2C1c1ccccc1
InChIInChI=1S/C20H16ClN5/c1-13-17(14-8-4-2-5-9-14)25-18(23-13)16-12-22-26(19(16)24-20(25)21)15-10-6-3-7-11-15/h2-13,17H,1H3/t13-,17?/m1/s1
InChIKeyDHZHSAMLDLGMRO-FWJOYPJLSA-N
MW361.84 g/mol
LogP4.30
Rot. Bonds2

About (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (PubChem CID 67916186) has the molecular formula C20H16ClN5 and a molecular weight of 361.84 g/mol. Its IUPAC name is (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.

Molecular Properties

Compound Name(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
PubChem CID67916186
Molecular FormulaC20H16ClN5
Molecular Weight361.84 g/mol
Exact Mass361.11
IUPAC Name(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESC[C@H]1N=C2c3cnn(-c4ccccc4)c3N=C(Cl)N2C1c1ccccc1
InChIInChI=1S/C20H16ClN5/c1-13-17(14-8-4-2-5-9-14)25-18(23-13)16-12-22-26(19(16)24-20(25)21)15-10-6-3-7-11-15/h2-13,17H,1H3/t13-,17?/m1/s1
InChIKeyDHZHSAMLDLGMRO-FWJOYPJLSA-N
XLogP4.30
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The IUPAC name of (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (CID 67916186) is (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.
What is the SMILES notation for (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The canonical SMILES for (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is C[C@H]1N=C2c3cnn(-c4ccccc4)c3N=C(Cl)N2C1c1ccccc1.
What is the InChIKey of (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The InChIKey is DHZHSAMLDLGMRO-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H16ClN5/c1-13-17(14-8-4-2-5-9-14)25-18(23-13)16-12-22-26(19(16)24-20(25)21)15-10-6-3-7-11-15/h2-13,17H,1H3/t13-,17?/m1/s1.
What are the key properties of (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
(4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene has a molecular weight of 361.84 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-4-methyl-5,10-diphenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is sourced from PubChem (CID 67916186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).