6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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

C29H28ClF4N7O2 — CID 169428989

IUPAC6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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(c6c(-n7cc(C(F)(F)F)nn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C29H28ClF4N7O2/c30-18-4-7-21(40-13-23(38-39-40)29(32,33)34)26(27(18)31)16-10-17-3-6-22(41(17)25(43)11-16)28-35-12-20(37-28)15-1-5-19-14(9-15)2-8-24(42)36-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,35,37)(H,36,42)/t14?,15?,17-,19?,22+/m1/s1
InChIKeyJXDKZURCTRDHDF-NYYGUZBDSA-N
MW618.04 g/mol
LogP5.48
Rot. Bonds4

About 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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 169428989) has the molecular formula C29H28ClF4N7O2 and a molecular weight of 618.04 g/mol. Its IUPAC name is 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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 CID169428989
Molecular FormulaC29H28ClF4N7O2
Molecular Weight618.04 g/mol
Exact Mass617.19
IUPAC Name6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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(c6c(-n7cc(C(F)(F)F)nn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C29H28ClF4N7O2/c30-18-4-7-21(40-13-23(38-39-40)29(32,33)34)26(27(18)31)16-10-17-3-6-22(41(17)25(43)11-16)28-35-12-20(37-28)15-1-5-19-14(9-15)2-8-24(42)36-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,35,37)(H,36,42)/t14?,15?,17-,19?,22+/m1/s1
InChIKeyJXDKZURCTRDHDF-NYYGUZBDSA-N
XLogP5.48
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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 169428989) is 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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(c6c(-n7cc(C(F)(F)F)nn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1.
What is the InChIKey of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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 JXDKZURCTRDHDF-NYYGUZBDSA-N. The full InChI is InChI=1S/C29H28ClF4N7O2/c30-18-4-7-21(40-13-23(38-39-40)29(32,33)34)26(27(18)31)16-10-17-3-6-22(41(17)25(43)11-16)28-35-12-20(37-28)15-1-5-19-14(9-15)2-8-24(42)36-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,35,37)(H,36,42)/t14?,15?,17-,19?,22+/m1/s1.
What are the key properties of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[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-[3-chloro-2-fluoro-6-[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 618.04 g/mol, XLogP of 5.48, 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-[3-chloro-2-fluoro-6-[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 169428989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).