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

C24H20ClF2N3O — CID 118949310

IUPAC(2-chloro-4-fluorophenyl)-[(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(F)cc1Cl
InChIInChI=1S/C24H20ClF2N3O/c1-13-28-22(14-5-7-15(26)8-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-9-16(27)11-20(18)25/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1
InChIKeyKHKXDBHKIYUSNX-UTKZUKDTSA-N
MW439.89 g/mol
LogP5.68
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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 118949310) has the molecular formula C24H20ClF2N3O and a molecular weight of 439.89 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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 CID118949310
Molecular FormulaC24H20ClF2N3O
Molecular Weight439.89 g/mol
Exact Mass439.13
IUPAC Name(2-chloro-4-fluorophenyl)-[(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(F)cc1Cl
InChIInChI=1S/C24H20ClF2N3O/c1-13-28-22(14-5-7-15(26)8-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-9-16(27)11-20(18)25/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1
InChIKeyKHKXDBHKIYUSNX-UTKZUKDTSA-N
XLogP5.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chloro-4-fluorophenyl)-[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118950257
(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949375
[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949797
[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 118949212
(2-chloro-4-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564219
[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 153470506
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480438
(2-chloro-4-fluorophenyl)-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86280881
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 146455172
(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454942
(2,4-dichlorophenyl)-[4,10,12-trimethyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 137396582
(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121019030

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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 118949310) is (2-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(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 KHKXDBHKIYUSNX-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H20ClF2N3O/c1-13-28-22(14-5-7-15(26)8-6-14)19-12-17-3-2-4-21(23(19)29-13)30(17)24(31)18-10-9-16(27)11-20(18)25/h5-11,17,21H,2-4,12H2,1H3/t17-,21+/m1/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(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-chloro-4-fluorophenyl)-[(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 439.89 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(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 118949310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).