9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C29H20ClF3N8O2 — CID 167066549

IUPAC9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H20ClF3N8O2/c30-15-3-5-22(40-12-23(38-39-40)29(31,32)33)18(8-15)20-10-25(43)41-26(16-9-17(16)28(41)37-20)21-11-34-27(36-21)14-1-4-19-13(7-14)2-6-24(42)35-19/h1,3-5,7-8,10-12,16-17,26H,2,6,9H2,(H,34,36)(H,35,42)
InChIKeyWTJDRSHBDCGBKZ-UHFFFAOYSA-N
MW604.98 g/mol
LogP5.14
Rot. Bonds4

About 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167066549) has the molecular formula C29H20ClF3N8O2 and a molecular weight of 604.98 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167066549
Molecular FormulaC29H20ClF3N8O2
Molecular Weight604.98 g/mol
Exact Mass604.13
IUPAC Name9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESO=C1CCc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H20ClF3N8O2/c30-15-3-5-22(40-12-23(38-39-40)29(31,32)33)18(8-15)20-10-25(43)41-26(16-9-17(16)28(41)37-20)21-11-34-27(36-21)14-1-4-19-13(7-14)2-6-24(42)35-19/h1,3-5,7-8,10-12,16-17,26H,2,6,9H2,(H,34,36)(H,35,42)
InChIKeyWTJDRSHBDCGBKZ-UHFFFAOYSA-N
XLogP5.14
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167066549) is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is O=C1CCc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is WTJDRSHBDCGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N8O2/c30-15-3-5-22(40-12-23(38-39-40)29(31,32)33)18(8-15)20-10-25(43)41-26(16-9-17(16)28(41)37-20)21-11-34-27(36-21)14-1-4-19-13(7-14)2-6-24(42)35-19/h1,3-5,7-8,10-12,16-17,26H,2,6,9H2,(H,34,36)(H,35,42).
What are the key properties of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 604.98 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).