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

C27H19ClN8O3 — CID 167066535

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

7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066535) has the molecular formula C27H19ClN8O3 and a molecular weight of 538.96 g/mol. Its IUPAC name is 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 167066535
• Molecular Formula: C27H19ClN8O3
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.13
• IUPAC Name: 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2cc(-c3ncc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2N1
• InChI: InChI=1S/C27H19ClN8O3/c28-15-2-4-21(35-12-30-33-34-35)16(8-15)14-5-22-17-9-18(17)26(36(22)25(38)7-14)20-10-29-27(32-20)13-1-3-19-23(6-13)39-11-24(37)31-19/h1-8,10,12,17-18,26H,9,11H2,(H,29,32)(H,31,37)
• InChIKey: HEEXIJBHZRBMTE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one (CID 167066535) is 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3ncc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2N1.

What is the InChIKey of 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is HEEXIJBHZRBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN8O3/c28-15-2-4-21(35-12-30-33-34-35)16(8-15)14-5-22-17-9-18(17)26(36(22)25(38)7-14)20-10-29-27(32-20)13-1-3-19-23(6-13)39-11-24(37)31-19/h1-8,10,12,17-18,26H,9,11H2,(H,29,32)(H,31,37).

What are the key properties of 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one?

7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 538.96 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).