6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C27H20ClFN8O2 — CID 166047822

IUPAC6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3F)OCCN4)[nH]1)C1CC21
InChIInChI=1S/C27H20ClFN8O2/c28-14-1-4-21(36-12-32-34-35-36)16(9-14)13-7-22-17-10-18(17)25(37(22)23(38)8-13)27-31-11-20(33-27)15-2-3-19-26(24(15)29)39-6-5-30-19/h1-4,7-9,11-12,17-18,25,30H,5-6,10H2,(H,31,33)
InChIKeyYGAJWRUMMUMDNR-UHFFFAOYSA-N
MW542.96 g/mol
LogP4.18
Rot. Bonds4

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 166047822) has the molecular formula C27H20ClFN8O2 and a molecular weight of 542.96 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID166047822
Molecular FormulaC27H20ClFN8O2
Molecular Weight542.96 g/mol
Exact Mass542.14
IUPAC Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3F)OCCN4)[nH]1)C1CC21
InChIInChI=1S/C27H20ClFN8O2/c28-14-1-4-21(36-12-32-34-35-36)16(9-14)13-7-22-17-10-18(17)25(37(22)23(38)8-13)27-31-11-20(33-27)15-2-3-19-26(24(15)29)39-6-5-30-19/h1-4,7-9,11-12,17-18,25,30H,5-6,10H2,(H,31,33)
InChIKeyYGAJWRUMMUMDNR-UHFFFAOYSA-N
XLogP4.18
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 166047822) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3F)OCCN4)[nH]1)C1CC21.
What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is YGAJWRUMMUMDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN8O2/c28-14-1-4-21(36-12-32-34-35-36)16(9-14)13-7-22-17-10-18(17)25(37(22)23(38)8-13)27-31-11-20(33-27)15-2-3-19-26(24(15)29)39-6-5-30-19/h1-4,7-9,11-12,17-18,25,30H,5-6,10H2,(H,31,33).
What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 542.96 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 166047822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).