13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

C17H14ClFN4O — CID 169413917

IUPAC13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)C(c1ccc(F)cc1Cl)CC(=O)N3
InChIInChI=1S/C17H14ClFN4O/c1-8-5-9(2)23-17(20-8)15-12(7-14(24)21-16(15)22-23)11-4-3-10(19)6-13(11)18/h3-6,12H,7H2,1-2H3,(H,21,22,24)
InChIKeyBPIWAWBUNROCDY-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.61
Rot. Bonds1

About 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (PubChem CID 169413917) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.

Molecular Properties

Compound Name13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
PubChem CID169413917
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)C(c1ccc(F)cc1Cl)CC(=O)N3
InChIInChI=1S/C17H14ClFN4O/c1-8-5-9(2)23-17(20-8)15-12(7-14(24)21-16(15)22-23)11-4-3-10(19)6-13(11)18/h3-6,12H,7H2,1-2H3,(H,21,22,24)
InChIKeyBPIWAWBUNROCDY-UHFFFAOYSA-N
XLogP3.61
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one with MolForge

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Related Compounds

13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169418026
13-(1-ethylimidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169416359
4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
CID 171339199
(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136810313
(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136882362
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
(4R)-4-(2-chloro-4-fluorophenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125432221
(5S)-5-(2,4-dichlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622736
5-(2,5-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135651886
(4R)-4-(2,4-dichlorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826052
2-amino-5-(2,4-dichlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135472186
7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047190

Frequently Asked Questions

What is the IUPAC name of 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The IUPAC name of 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (CID 169413917) is 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.
What is the SMILES notation for 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The canonical SMILES for 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is Cc1cc(C)n2nc3c(c2n1)C(c1ccc(F)cc1Cl)CC(=O)N3.
What is the InChIKey of 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The InChIKey is BPIWAWBUNROCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-8-5-9(2)23-17(20-8)15-12(7-14(24)21-16(15)22-23)11-4-3-10(19)6-13(11)18/h3-6,12H,7H2,1-2H3,(H,21,22,24).
What are the key properties of 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one has a molecular weight of 344.78 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is sourced from PubChem (CID 169413917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).