oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

C28H23ClN8O4 — CID 71616796

About oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 71616796) has the molecular formula C28H23ClN8O4 and a molecular weight of 571.00 g/mol. Its IUPAC name is oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 71616796
• Molecular Formula: C28H23ClN8O4
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.15
• IUPAC Name: oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1)OC1COC1
• InChI: InChI=1S/C28H23ClN8O4/c29-18-3-7-24(36-15-31-34-35-36)22(11-18)17-9-20-6-8-25(37(20)26(38)10-17)27-30-12-23(33-27)16-1-4-19(5-2-16)32-28(39)41-21-13-40-14-21/h1-5,7,9-12,15,21,25H,6,8,13-14H2,(H,30,33)(H,32,39)/t25-/m0/s1
• InChIKey: AYPAKYUSRVFLCN-VWLOTQADSA-N
• XLogP: 4.02
• TPSA: 141.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 71616796) is oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is O=C(Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1)OC1COC1.

What is the InChIKey of oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is AYPAKYUSRVFLCN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23ClN8O4/c29-18-3-7-24(36-15-31-34-35-36)22(11-18)17-9-20-6-8-25(37(20)26(38)10-17)27-30-12-23(33-27)16-1-4-19(5-2-16)32-28(39)41-21-13-40-14-21/h1-5,7,9-12,15,21,25H,6,8,13-14H2,(H,30,33)(H,32,39)/t25-/m0/s1.

What are the key properties of oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?

oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 571.00 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 71616796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).