6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C20H18FN3O5 — CID 54748839

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748839) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 54748839
• Molecular Formula: C20H18FN3O5
• Molecular Weight: 399.38 g/mol
• Exact Mass: 399.12
• IUPAC Name: 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• SMILES: O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3
• InChI: InChI=1S/C20H18FN3O5/c21-13-3-1-11(2-4-13)9-12-10-23-15-16-18(12)29-8-6-24(16)20(28)14(17(15)26)19(27)22-5-7-25/h1-4,10,25-26H,5-9H2,(H,22,27)
• InChIKey: JZIRCCLFRUDFQF-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.38
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748839) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3.

What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is JZIRCCLFRUDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-13-3-1-11(2-4-13)9-12-10-23-15-16-18(12)29-8-6-24(16)20(28)14(17(15)26)19(27)22-5-7-25/h1-4,10,25-26H,5-9H2,(H,22,27).

What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).