7-[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]-4H-1,4-benzoxazin-3-one

C27H18ClFN8O3 — CID 167066791

IUPAC7-[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]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C27H18ClFN8O3/c28-14-2-4-19(36-11-30-34-35-36)15(8-14)13-5-20-16-9-17(16)25(37(20)23(39)7-13)27-32-24(26(29)33-27)12-1-3-18-21(6-12)40-10-22(38)31-18/h1-8,11,16-17,25H,9-10H2,(H,31,38)(H,32,33)
InChIKeySOAALZFPGDTEJP-UHFFFAOYSA-N
MW556.95 g/mol
LogP3.71
Rot. Bonds4

About 7-[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]-4H-1,4-benzoxazin-3-one

7-[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]-4H-1,4-benzoxazin-3-one (PubChem CID 167066791) has the molecular formula C27H18ClFN8O3 and a molecular weight of 556.95 g/mol. Its IUPAC name is 7-[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]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[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]-4H-1,4-benzoxazin-3-one
PubChem CID167066791
Molecular FormulaC27H18ClFN8O3
Molecular Weight556.95 g/mol
Exact Mass556.12
IUPAC Name7-[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]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C27H18ClFN8O3/c28-14-2-4-19(36-11-30-34-35-36)15(8-14)13-5-20-16-9-17(16)25(37(20)23(39)7-13)27-32-24(26(29)33-27)12-1-3-18-21(6-12)40-10-22(38)31-18/h1-8,11,16-17,25H,9-10H2,(H,31,38)(H,32,33)
InChIKeySOAALZFPGDTEJP-UHFFFAOYSA-N
XLogP3.71
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.95
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[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]-4H-1,4-benzoxazin-3-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 7-[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]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[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]-4H-1,4-benzoxazin-3-one (CID 167066791) is 7-[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]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[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]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[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]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1.
What is the InChIKey of 7-[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]-4H-1,4-benzoxazin-3-one?
The InChIKey is SOAALZFPGDTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN8O3/c28-14-2-4-19(36-11-30-34-35-36)15(8-14)13-5-20-16-9-17(16)25(37(20)23(39)7-13)27-32-24(26(29)33-27)12-1-3-18-21(6-12)40-10-22(38)31-18/h1-8,11,16-17,25H,9-10H2,(H,31,38)(H,32,33).
What are the key properties of 7-[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]-4H-1,4-benzoxazin-3-one?
7-[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]-4H-1,4-benzoxazin-3-one has a molecular weight of 556.95 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).