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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

C29H22ClF4N7O2 — CID 162684153

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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(-c3nc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H22ClF4N7O2/c30-17-3-6-21(40-13-23(38-39-40)29(32,33)34)19(12-17)16-10-18-4-7-22(41(18)25(43)11-16)28-36-26(27(31)37-28)15-1-5-20-14(9-15)2-8-24(42)35-20/h1,3,5-6,9,11-13,18,22H,2,4,7-8,10H2,(H,35,42)(H,36,37)/t18-,22+/m1/s1
InChIKeyPOTJJQWDESCPNE-GCJKJVERSA-N
MW611.99 g/mol
LogP5.87
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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 162684153) has the molecular formula C29H22ClF4N7O2 and a molecular weight of 611.99 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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID162684153
Molecular FormulaC29H22ClF4N7O2
Molecular Weight611.99 g/mol
Exact Mass611.15
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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(-c3nc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]c3F)ccc2N1
InChIInChI=1S/C29H22ClF4N7O2/c30-17-3-6-21(40-13-23(38-39-40)29(32,33)34)19(12-17)16-10-18-4-7-22(41(18)25(43)11-16)28-36-26(27(31)37-28)15-1-5-20-14(9-15)2-8-24(42)35-20/h1,3,5-6,9,11-13,18,22H,2,4,7-8,10H2,(H,35,42)(H,36,37)/t18-,22+/m1/s1
InChIKeyPOTJJQWDESCPNE-GCJKJVERSA-N
XLogP5.87
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.99
LogP ≤ 55.87
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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (CID 162684153) 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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(-c3nc([C@@H]4CC[C@@H]5CC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(=O)N54)[nH]c3F)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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is POTJJQWDESCPNE-GCJKJVERSA-N. The full InChI is InChI=1S/C29H22ClF4N7O2/c30-17-3-6-21(40-13-23(38-39-40)29(32,33)34)19(12-17)16-10-18-4-7-22(41(18)25(43)11-16)28-36-26(27(31)37-28)15-1-5-20-14(9-15)2-8-24(42)35-20/h1,3,5-6,9,11-13,18,22H,2,4,7-8,10H2,(H,35,42)(H,36,37)/t18-,22+/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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 611.99 g/mol, XLogP of 5.87, 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]-5-fluoro-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 162684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).