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

C29H17ClF4N8O2 — CID 167066758

IUPAC9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESO=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H17ClF4N8O2/c30-14-3-5-20(41-11-21(39-40-41)29(32,33)34)17(8-14)19-10-23(44)42-25(15-9-16(15)28(42)36-19)27-37-24(26(31)38-27)13-1-4-18-12(7-13)2-6-22(43)35-18/h1,3-5,7-11,16,25H,2,6H2,(H,35,43)(H,37,38)
InChIKeyDAOCDKRNOSZXLC-UHFFFAOYSA-N
MW620.95 g/mol
LogP5.20
Rot. Bonds4

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

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (PubChem CID 167066758) has the molecular formula C29H17ClF4N8O2 and a molecular weight of 620.95 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
PubChem CID167066758
Molecular FormulaC29H17ClF4N8O2
Molecular Weight620.95 g/mol
Exact Mass620.11
IUPAC Name9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESO=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H17ClF4N8O2/c30-14-3-5-20(41-11-21(39-40-41)29(32,33)34)17(8-14)19-10-23(44)42-25(15-9-16(15)28(42)36-19)27-37-24(26(31)38-27)13-1-4-18-12(7-13)2-6-22(43)35-18/h1,3-5,7-11,16,25H,2,6H2,(H,35,43)(H,37,38)
InChIKeyDAOCDKRNOSZXLC-UHFFFAOYSA-N
XLogP5.20
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The IUPAC name of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (CID 167066758) is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.
What is the SMILES notation for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The canonical SMILES for 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is O=C1CCc2cc(-c3nc(C4C5=CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1.
What is the InChIKey of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The InChIKey is DAOCDKRNOSZXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF4N8O2/c30-14-3-5-20(41-11-21(39-40-41)29(32,33)34)17(8-14)19-10-23(44)42-25(15-9-16(15)28(42)36-19)27-37-24(26(31)38-27)13-1-4-18-12(7-13)2-6-22(43)35-18/h1,3-5,7-11,16,25H,2,6H2,(H,35,43)(H,37,38).
What are the key properties of 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one has a molecular weight of 620.95 g/mol, XLogP of 5.20, 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-[5-fluoro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is sourced from PubChem (CID 167066758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).