5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C22H20F3N3O5 — CID 146357735

About 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 146357735) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• PubChem CID: 146357735
• Molecular Formula: C22H20F3N3O5
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.14
• IUPAC Name: 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C22H20F3N3O5/c1-9(17-14(24)4-10(23)5-15(17)25)26-21(31)13-7-27-8-16-28(11-2-3-12(6-11)33-16)22(32)18(27)20(30)19(13)29/h4-5,7,9,11-12,16,30H,2-3,6,8H2,1H3,(H,26,31)/t9-,11?,12?,16?/m1/s1
• InChIKey: KXJHBLKZOQOZHY-FDWWOAIHSA-N
• XLogP: 2.20
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The IUPAC name of 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 146357735) is 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The canonical SMILES for 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is C[C@@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2)c1c(F)cc(F)cc1F.

What is the InChIKey of 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The InChIKey is KXJHBLKZOQOZHY-FDWWOAIHSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-9(17-14(24)4-10(23)5-15(17)25)26-21(31)13-7-27-8-16-28(11-2-3-12(6-11)33-16)22(32)18(27)20(30)19(13)29/h4-5,7,9,11-12,16,30H,2-3,6,8H2,1H3,(H,26,31)/t9-,11?,12?,16?/m1/s1.

What are the key properties of 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 146357735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).