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

C31H26ClFN8O2 — CID 166047866

IUPAC6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1nc(-c3ccc4c(c3)OC(CC3CC3)CN4)c(F)[nH]1)C1CC21
InChIInChI=1S/C31H26ClFN8O2/c32-18-4-6-24(40-14-35-38-39-40)20(11-18)17-8-25-21-12-22(21)29(41(25)27(42)10-17)31-36-28(30(33)37-31)16-3-5-23-26(9-16)43-19(13-34-23)7-15-1-2-15/h3-6,8-11,14-15,19,21-22,29,34H,1-2,7,12-13H2,(H,36,37)
InChIKeyJGRNZTBZHFBZTP-UHFFFAOYSA-N
MW597.05 g/mol
LogP5.35
Rot. Bonds6

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 166047866) has the molecular formula C31H26ClFN8O2 and a molecular weight of 597.05 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-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-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID166047866
Molecular FormulaC31H26ClFN8O2
Molecular Weight597.05 g/mol
Exact Mass596.19
IUPAC Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1nc(-c3ccc4c(c3)OC(CC3CC3)CN4)c(F)[nH]1)C1CC21
InChIInChI=1S/C31H26ClFN8O2/c32-18-4-6-24(40-14-35-38-39-40)20(11-18)17-8-25-21-12-22(21)29(41(25)27(42)10-17)31-36-28(30(33)37-31)16-3-5-23-26(9-16)43-19(13-34-23)7-15-1-2-15/h3-6,8-11,14-15,19,21-22,29,34H,1-2,7,12-13H2,(H,36,37)
InChIKeyJGRNZTBZHFBZTP-UHFFFAOYSA-N
XLogP5.35
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-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-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 166047866) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-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-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-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-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1nc(-c3ccc4c(c3)OC(CC3CC3)CN4)c(F)[nH]1)C1CC21.
What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is JGRNZTBZHFBZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN8O2/c32-18-4-6-24(40-14-35-38-39-40)20(11-18)17-8-25-21-12-22(21)29(41(25)27(42)10-17)31-36-28(30(33)37-31)16-3-5-23-26(9-16)43-19(13-34-23)7-15-1-2-15/h3-6,8-11,14-15,19,21-22,29,34H,1-2,7,12-13H2,(H,36,37).
What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 597.05 g/mol, XLogP of 5.35, 6 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-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 166047866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).