6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one

C30H22ClFN8O2 — CID 166047833

IUPAC6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)cc2CC12CC2
InChIInChI=1S/C30H22ClFN8O2/c31-17-2-4-22(39-13-33-37-38-39)18(10-17)15-8-23-19-11-20(19)26(40(23)24(41)9-15)28-35-25(27(32)36-28)14-1-3-21-16(7-14)12-30(5-6-30)29(42)34-21/h1-4,7-10,13,19-20,26H,5-6,11-12H2,(H,34,42)(H,35,36)
InChIKeyMXMUJNSCPUGRTI-UHFFFAOYSA-N
MW581.01 g/mol
LogP4.65
Rot. Bonds4

About 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one

6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one (PubChem CID 166047833) has the molecular formula C30H22ClFN8O2 and a molecular weight of 581.01 g/mol. Its IUPAC name is 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one
PubChem CID166047833
Molecular FormulaC30H22ClFN8O2
Molecular Weight581.01 g/mol
Exact Mass580.15
IUPAC Name6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)cc2CC12CC2
InChIInChI=1S/C30H22ClFN8O2/c31-17-2-4-22(39-13-33-37-38-39)18(10-17)15-8-23-19-11-20(19)26(40(23)24(41)9-15)28-35-25(27(32)36-28)14-1-3-21-16(7-14)12-30(5-6-30)29(42)34-21/h1-4,7-10,13,19-20,26H,5-6,11-12H2,(H,34,42)(H,35,36)
InChIKeyMXMUJNSCPUGRTI-UHFFFAOYSA-N
XLogP4.65
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.01
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one?
The IUPAC name of 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one (CID 166047833) is 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one?
The canonical SMILES for 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)cc2CC12CC2.
What is the InChIKey of 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one?
The InChIKey is MXMUJNSCPUGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN8O2/c31-17-2-4-22(39-13-33-37-38-39)18(10-17)15-8-23-19-11-20(19)26(40(23)24(41)9-15)28-35-25(27(32)36-28)14-1-3-21-16(7-14)12-30(5-6-30)29(42)34-21/h1-4,7-10,13,19-20,26H,5-6,11-12H2,(H,34,42)(H,35,36).
What are the key properties of 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one?
6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one has a molecular weight of 581.01 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]spiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166047833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).