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

C24H20Cl2FN3O — CID 118949665

IUPAC(2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2FN3O/c1-13-28-22(14-5-8-16(27)9-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-7-15(25)11-20(18)26/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1
InChIKeyWLEFMTBCQLLULV-UTKZUKDTSA-N
MW456.35 g/mol
LogP6.19
Rot. Bonds2

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

(2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949665) has the molecular formula C24H20Cl2FN3O and a molecular weight of 456.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949665
Molecular FormulaC24H20Cl2FN3O
Molecular Weight456.35 g/mol
Exact Mass455.10
IUPAC Name(2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2FN3O/c1-13-28-22(14-5-8-16(27)9-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-7-15(25)11-20(18)26/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1
InChIKeyWLEFMTBCQLLULV-UTKZUKDTSA-N
XLogP6.19
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281292
(2,3-dichlorophenyl)-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281421
(2,3-dichlorophenyl)-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281816
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281817
(2-amino-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(2,3-dichlorophenyl)methanone
CID 86281818
(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407464
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoropyridin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407666
(2,4-dichloro-3-fluorophenyl)-(2-methyl-4-pyrazolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 118797821
US10150766, Example 41
CID 118949170
US10150766, Example 63
CID 118949174
US10150766, Example 64
CID 118949270

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949665) is (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-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-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is WLEFMTBCQLLULV-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O/c1-13-28-22(14-5-8-16(27)9-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-7-15(25)11-20(18)26/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1.
What are the key properties of (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
(2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 456.35 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).