[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C25H18ClN7O5 — CID 167067076

About [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 167067076) has the molecular formula C25H18ClN7O5 and a molecular weight of 531.92 g/mol. Its IUPAC name is [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
• PubChem CID: 167067076
• Molecular Formula: C25H18ClN7O5
• Molecular Weight: 531.92 g/mol
• Exact Mass: 531.11
• IUPAC Name: [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
• SMILES: Nc1noc2cc(C(=O)COC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc12
• InChI: InChI=1S/C25H18ClN7O5/c26-15-2-5-19(32-12-28-30-31-32)18(10-15)14-7-16-3-6-20(33(16)23(35)9-14)25(36)37-11-21(34)13-1-4-17-22(8-13)38-29-24(17)27/h1-2,4-5,7-10,12,20H,3,6,11H2,(H2,27,29)/t20-/m0/s1
• InChIKey: FEKAMTIKKCOCMA-FQEVSTJZSA-N
• XLogP: 2.78
• TPSA: 161.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.92
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?

The IUPAC name of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 167067076) is [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

What is the SMILES notation for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?

The canonical SMILES for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is Nc1noc2cc(C(=O)COC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc12.

What is the InChIKey of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?

The InChIKey is FEKAMTIKKCOCMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18ClN7O5/c26-15-2-5-19(32-12-28-30-31-32)18(10-15)14-7-16-3-6-20(33(16)23(35)9-14)25(36)37-11-21(34)13-1-4-17-22(8-13)38-29-24(17)27/h1-2,4-5,7-10,12,20H,3,6,11H2,(H2,27,29)/t20-/m0/s1.

What are the key properties of [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?

[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 531.92 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 167067076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).