benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate

C31H31FN6O7 — CID 58502284

About benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate

benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (PubChem CID 58502284) has the molecular formula C31H31FN6O7 and a molecular weight of 618.62 g/mol. Its IUPAC name is benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.

Molecular Properties

• Compound Name: benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
• PubChem CID: 58502284
• Molecular Formula: C31H31FN6O7
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.22
• IUPAC Name: benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
• SMILES: COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3C(=O)N3CCOCC3)c2=O)C(C)C)cc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31FN6O7/c1-20(2)36(22-12-13-26(43-3)24(18-22)29(40)45-19-21-8-5-4-6-9-21)30(41)38-31(42)37(33-34-38)27-23(10-7-11-25(27)32)28(39)35-14-16-44-17-15-35/h4-13,18,20H,14-17,19H2,1-3H3
• InChIKey: HMSMBVNNHOYTSP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 138.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?

The IUPAC name of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (CID 58502284) is benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.

What is the SMILES notation for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?

The canonical SMILES for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3C(=O)N3CCOCC3)c2=O)C(C)C)cc1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?

The InChIKey is HMSMBVNNHOYTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O7/c1-20(2)36(22-12-13-26(43-3)24(18-22)29(40)45-19-21-8-5-4-6-9-21)30(41)38-31(42)37(33-34-38)27-23(10-7-11-25(27)32)28(39)35-14-16-44-17-15-35/h4-13,18,20H,14-17,19H2,1-3H3.

What are the key properties of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?

benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate has a molecular weight of 618.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is sourced from PubChem (CID 58502284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).