6-[2-[(3S)-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-dihydro-1H-quinolin-2-one

C27H22ClFN8O2 — CID 162684134

IUPAC6-[2-[(3S)-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-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1
InChIInChI=1S/C27H22ClFN8O2/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/h1,4-5,7,9,11-13,17,22H,2-3,6,8,10H2,(H,30,33)(H,32,38)/t17?,22-/m0/s1
InChIKeyXZCGLEWKUHGGKA-UGNFMNBCSA-N
MW544.98 g/mol
LogP4.25
Rot. Bonds4

About 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one

6-[2-[(3S)-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-dihydro-1H-quinolin-2-one (PubChem CID 162684134) has the molecular formula C27H22ClFN8O2 and a molecular weight of 544.98 g/mol. Its IUPAC name is 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[(3S)-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-dihydro-1H-quinolin-2-one
PubChem CID162684134
Molecular FormulaC27H22ClFN8O2
Molecular Weight544.98 g/mol
Exact Mass544.15
IUPAC Name6-[2-[(3S)-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-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1
InChIInChI=1S/C27H22ClFN8O2/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/h1,4-5,7,9,11-13,17,22H,2-3,6,8,10H2,(H,30,33)(H,32,38)/t17?,22-/m0/s1
InChIKeyXZCGLEWKUHGGKA-UGNFMNBCSA-N
XLogP4.25
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 53341037
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Onadeca-1(18),2,4,6,16(19)-pentaen-5-YL)carbamate
CID 66744599
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 89273816
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
CID 89273817
methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 117828738
N-[(1S)-1-[5-chloro-4-(2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanamide
CID 57976349
methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 57976446
methyl N-[(15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-12-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 66744064

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one (CID 162684134) is 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one is O=C1CCc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1.
What is the InChIKey of 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one?
The InChIKey is XZCGLEWKUHGGKA-UGNFMNBCSA-N. The full InChI is InChI=1S/C27H22ClFN8O2/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/h1,4-5,7,9,11-13,17,22H,2-3,6,8,10H2,(H,30,33)(H,32,38)/t17?,22-/m0/s1.
What are the key properties of 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one?
6-[2-[(3S)-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-dihydro-1H-quinolin-2-one has a molecular weight of 544.98 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-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-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 162684134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).