6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C29H29ClF3N7O2 — CID 169428980

IUPAC6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CC(c3cnc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C29H29ClF3N7O2/c30-18-3-6-23(39-14-25(37-38-39)29(31,32)33)20(12-18)17-10-19-4-7-24(40(19)27(42)11-17)28-34-13-22(36-28)16-1-5-21-15(9-16)2-8-26(41)35-21/h3,6,11-16,19,21,24H,1-2,4-5,7-10H2,(H,34,36)(H,35,41)/t15?,16?,19-,21?,24+/m1/s1
InChIKeyQGDFKTRGVQEWIM-DSZAMCEESA-N
MW600.05 g/mol
LogP5.34
Rot. Bonds4

About 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 169428980) has the molecular formula C29H29ClF3N7O2 and a molecular weight of 600.05 g/mol. Its IUPAC name is 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID169428980
Molecular FormulaC29H29ClF3N7O2
Molecular Weight600.05 g/mol
Exact Mass599.20
IUPAC Name6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CC(c3cnc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C29H29ClF3N7O2/c30-18-3-6-23(39-14-25(37-38-39)29(31,32)33)20(12-18)17-10-19-4-7-24(40(19)27(42)11-17)28-34-13-22(36-28)16-1-5-21-15(9-16)2-8-26(41)35-21/h3,6,11-16,19,21,24H,1-2,4-5,7-10H2,(H,34,36)(H,35,41)/t15?,16?,19-,21?,24+/m1/s1
InChIKeyQGDFKTRGVQEWIM-DSZAMCEESA-N
XLogP5.34
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.05
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 169428980) is 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CCC2CC(c3cnc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]3)CCC2N1.
What is the InChIKey of 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is QGDFKTRGVQEWIM-DSZAMCEESA-N. The full InChI is InChI=1S/C29H29ClF3N7O2/c30-18-3-6-23(39-14-25(37-38-39)29(31,32)33)20(12-18)17-10-19-4-7-24(40(19)27(42)11-17)28-34-13-22(36-28)16-1-5-21-15(9-16)2-8-26(41)35-21/h3,6,11-16,19,21,24H,1-2,4-5,7-10H2,(H,34,36)(H,35,41)/t15?,16?,19-,21?,24+/m1/s1.
What are the key properties of 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 600.05 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,8aR)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 169428980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).