(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

C24H22F4N4O6 — CID 59158536

About (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 59158536) has the molecular formula C24H22F4N4O6 and a molecular weight of 538.45 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

• Compound Name: (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
• PubChem CID: 59158536
• Molecular Formula: C24H22F4N4O6
• Molecular Weight: 538.45 g/mol
• Exact Mass: 538.15
• IUPAC Name: (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
• SMILES: C[C@]1(C(=O)NCC(F)(F)F)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
• InChI: InChI=1S/C24H22F4N4O6/c1-23(22(37)31-10-24(26,27)28)11-32-17-16(18(34)15(21(32)36)20(35)29-6-7-33)30-9-13(19(17)38-23)8-12-2-4-14(25)5-3-12/h2-5,9,33-34H,6-8,10-11H2,1H3,(H,29,35)(H,31,37)/t23-/m1/s1
• InChIKey: CRNPXPPCSFTYRB-HSZRJFAPSA-N
• XLogP: 1.38
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 59158536) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

What is the SMILES notation for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The canonical SMILES for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is C[C@]1(C(=O)NCC(F)(F)F)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.

What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The InChIKey is CRNPXPPCSFTYRB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F4N4O6/c1-23(22(37)31-10-24(26,27)28)11-32-17-16(18(34)15(21(32)36)20(35)29-6-7-33)30-9-13(19(17)38-23)8-12-2-4-14(25)5-3-12/h2-5,9,33-34H,6-8,10-11H2,1H3,(H,29,35)(H,31,37)/t23-/m1/s1.

What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 538.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 59158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).