(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C23H19Cl2FN4O — CID 118949270

IUPAC(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C23H19Cl2FN4O/c1-12-28-21(17-6-2-3-10-27-17)15-11-13-5-4-7-18(22(15)29-12)30(13)23(31)14-8-9-16(24)20(26)19(14)25/h2-3,6,8-10,13,18H,4-5,7,11H2,1H3/t13-,18+/m0/s1
InChIKeyDGKRTQQTYHQLBU-SCLBCKFNSA-N
MW457.34 g/mol
LogP5.59
Rot. Bonds2

About (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949270) has the molecular formula C23H19Cl2FN4O and a molecular weight of 457.34 g/mol. Its IUPAC name is (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949270
Molecular FormulaC23H19Cl2FN4O
Molecular Weight457.34 g/mol
Exact Mass456.09
IUPAC Name(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C23H19Cl2FN4O/c1-12-28-21(17-6-2-3-10-27-17)15-11-13-5-4-7-18(22(15)29-12)30(13)23(31)14-8-9-16(24)20(26)19(14)25/h2-3,6,8-10,13,18H,4-5,7,11H2,1H3/t13-,18+/m0/s1
InChIKeyDGKRTQQTYHQLBU-SCLBCKFNSA-N
XLogP5.59
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone 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 (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949270) is (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is DGKRTQQTYHQLBU-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O/c1-12-28-21(17-6-2-3-10-27-17)15-11-13-5-4-7-18(22(15)29-12)30(13)23(31)14-8-9-16(24)20(26)19(14)25/h2-3,6,8-10,13,18H,4-5,7,11H2,1H3/t13-,18+/m0/s1.
What are the key properties of (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 457.34 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-4-methyl-6-pyridin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).