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

C27H28ClFN8O2 — CID 169428998

IUPAC6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C27H28ClFN8O2/c28-18-4-7-21(36-13-31-34-35-36)25(26(18)29)16-10-17-3-6-22(37(17)24(39)11-16)27-30-12-20(33-27)15-1-5-19-14(9-15)2-8-23(38)32-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,30,33)(H,32,38)/t14?,15?,17-,19?,22-/m0/s1
InChIKeySCYWLQPRVOQWJF-VPGWVMGFSA-N
MW551.03 g/mol
LogP3.86
Rot. Bonds4

About 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 169428998) has the molecular formula C27H28ClFN8O2 and a molecular weight of 551.03 g/mol. Its IUPAC name is 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 CID169428998
Molecular FormulaC27H28ClFN8O2
Molecular Weight551.03 g/mol
Exact Mass550.20
IUPAC Name6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1
InChIInChI=1S/C27H28ClFN8O2/c28-18-4-7-21(36-13-31-34-35-36)25(26(18)29)16-10-17-3-6-22(37(17)24(39)11-16)27-30-12-20(33-27)15-1-5-19-14(9-15)2-8-23(38)32-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,30,33)(H,32,38)/t14?,15?,17-,19?,22-/m0/s1
InChIKeySCYWLQPRVOQWJF-VPGWVMGFSA-N
XLogP3.86
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 169428998) is 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)CCC2N1.
What is the InChIKey of 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 SCYWLQPRVOQWJF-VPGWVMGFSA-N. The full InChI is InChI=1S/C27H28ClFN8O2/c28-18-4-7-21(36-13-31-34-35-36)25(26(18)29)16-10-17-3-6-22(37(17)24(39)11-16)27-30-12-20(33-27)15-1-5-19-14(9-15)2-8-23(38)32-19/h4,7,11-15,17,19,22H,1-3,5-6,8-10H2,(H,30,33)(H,32,38)/t14?,15?,17-,19?,22-/m0/s1.
What are the key properties of 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 551.03 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-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 169428998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).