2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C10H7ClFN3O — CID 176572195

IUPAC2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(Cl)nc3cc(F)cc1c32
InChIInChI=1S/C10H7ClFN3O/c11-10-14-7-4-5(12)3-6-8(7)15(10)2-1-13-9(6)16/h3-4H,1-2H2,(H,13,16)
InChIKeyRUPHOSRTNFGXFC-UHFFFAOYSA-N
MW239.64 g/mol
LogP1.57
Rot. Bonds

About 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 176572195) has the molecular formula C10H7ClFN3O and a molecular weight of 239.64 g/mol. Its IUPAC name is 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID176572195
Molecular FormulaC10H7ClFN3O
Molecular Weight239.64 g/mol
Exact Mass239.03
IUPAC Name2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(Cl)nc3cc(F)cc1c32
InChIInChI=1S/C10H7ClFN3O/c11-10-14-7-4-5(12)3-6-8(7)15(10)2-1-13-9(6)16/h3-4H,1-2H2,(H,13,16)
InChIKeyRUPHOSRTNFGXFC-UHFFFAOYSA-N
XLogP1.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-8-fluoro-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036902
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946251
6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 159133405
7-chloro-8-fluoro-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 162434224
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
8-fluoro-6-(2-fluoro-4-pyridinyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 118341148
8-fluoro-6-(furan-2-yl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73335802
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
8-fluoro-6-(4-fluorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73335312
2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946217
8-chloro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 158783229
2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 155526492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 176572195) is 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(Cl)nc3cc(F)cc1c32.
What is the InChIKey of 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is RUPHOSRTNFGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O/c11-10-14-7-4-5(12)3-6-8(7)15(10)2-1-13-9(6)16/h3-4H,1-2H2,(H,13,16).
What are the key properties of 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 239.64 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 176572195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).