11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C16H10ClF2N3O — CID 177151527

IUPAC11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESO=c1c2c(nc3cc(Cl)nc(-c4ccc(F)cc4F)n13)CCC2
InChIInChI=1S/C16H10ClF2N3O/c17-13-7-14-20-12-3-1-2-10(12)16(23)22(14)15(21-13)9-5-4-8(18)6-11(9)19/h4-7H,1-3H2
InChIKeyRPBLJFPVJXMONZ-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.18
Rot. Bonds1

About 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 177151527) has the molecular formula C16H10ClF2N3O and a molecular weight of 333.73 g/mol. Its IUPAC name is 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
PubChem CID177151527
Molecular FormulaC16H10ClF2N3O
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESO=c1c2c(nc3cc(Cl)nc(-c4ccc(F)cc4F)n13)CCC2
InChIInChI=1S/C16H10ClF2N3O/c17-13-7-14-20-12-3-1-2-10(12)16(23)22(14)15(21-13)9-5-4-8(18)6-11(9)19/h4-7H,1-3H2
InChIKeyRPBLJFPVJXMONZ-UHFFFAOYSA-N
XLogP3.18
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-6,7,8,9-tetrahydropyrimido[6,1-b]quinazolin-10-one
CID 177151489
13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole
CID 177151493
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 804448
4-chloro-2-(2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 89343072
4-chloro-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62387415
3-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748350
13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151435
3-[(2,4-dichlorophenyl)methyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748058
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
CID 53252015
2-(5-fluoro-2-methylanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741463
7-chloro-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157044809

Frequently Asked Questions

What is the IUPAC name of 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The IUPAC name of 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 177151527) is 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.
What is the SMILES notation for 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The canonical SMILES for 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is O=c1c2c(nc3cc(Cl)nc(-c4ccc(F)cc4F)n13)CCC2.
What is the InChIKey of 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The InChIKey is RPBLJFPVJXMONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3O/c17-13-7-14-20-12-3-1-2-10(12)16(23)22(14)15(21-13)9-5-4-8(18)6-11(9)19/h4-7H,1-3H2.
What are the key properties of 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 333.73 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 177151527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).