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

C24H19Cl2F2N3O — CID 118949431

IUPAC(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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)c(F)c1Cl
InChIInChI=1S/C24H19Cl2F2N3O/c1-12-29-22(13-5-7-14(27)8-6-13)17-11-15-3-2-4-19(23(17)30-12)31(15)24(32)16-9-10-18(25)21(28)20(16)26/h5-10,15,19H,2-4,11H2,1H3/t15-,19+/m0/s1
InChIKeyLTWJVIJGIVIZGU-HNAYVOBHSA-N
MW474.34 g/mol
LogP6.33
Rot. Bonds2

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

(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949431) has the molecular formula C24H19Cl2F2N3O and a molecular weight of 474.34 g/mol. Its IUPAC name is (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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-dichloro-3-fluorophenyl)-[(1R,9S)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949431
Molecular FormulaC24H19Cl2F2N3O
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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)c(F)c1Cl
InChIInChI=1S/C24H19Cl2F2N3O/c1-12-29-22(13-5-7-14(27)8-6-13)17-11-15-3-2-4-19(23(17)30-12)31(15)24(32)16-9-10-18(25)21(28)20(16)26/h5-10,15,19H,2-4,11H2,1H3/t15-,19+/m0/s1
InChIKeyLTWJVIJGIVIZGU-HNAYVOBHSA-N
XLogP6.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-dichloro-3-fluorophenyl)-[(1R,9S)-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-dichloro-3-fluorophenyl)-[(1R,9S)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949431) is (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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-dichloro-3-fluorophenyl)-[(1R,9S)-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-dichloro-3-fluorophenyl)-[(1R,9S)-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)c(F)c1Cl.
What is the InChIKey of (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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 LTWJVIJGIVIZGU-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O/c1-12-29-22(13-5-7-14(27)8-6-13)17-11-15-3-2-4-19(23(17)30-12)31(15)24(32)16-9-10-18(25)21(28)20(16)26/h5-10,15,19H,2-4,11H2,1H3/t15-,19+/m0/s1.
What are the key properties of (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
(2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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 474.34 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-fluorophenyl)-[(1R,9S)-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 118949431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).