(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

C22H20F3N3O4 — CID 155145419

About (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (PubChem CID 155145419) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
• PubChem CID: 155145419
• Molecular Formula: C22H20F3N3O4
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.14
• IUPAC Name: (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CC[C@@H](C3)[C@@H]2C1
• InChI: InChI=1S/C22H20F3N3O4/c23-12-4-15(24)13(16(25)5-12)6-26-21(31)14-8-28-17-9-27(7-10-1-2-11(17)3-10)22(32)18(28)20(30)19(14)29/h4-5,8,10-11,17,30H,1-3,6-7,9H2,(H,26,31)/t10-,11+,17+/m1/s1
• InChIKey: CPMQIPJYSNCWDA-RLFDGXBXSA-N
• XLogP: 2.33
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The IUPAC name of (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (CID 155145419) is (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The canonical SMILES for (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CC[C@@H](C3)[C@@H]2C1.

What is the InChIKey of (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The InChIKey is CPMQIPJYSNCWDA-RLFDGXBXSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-12-4-15(24)13(16(25)5-12)6-26-21(31)14-8-28-17-9-27(7-10-1-2-11(17)3-10)22(32)18(28)20(30)19(14)29/h4-5,8,10-11,17,30H,1-3,6-7,9H2,(H,26,31)/t10-,11+,17+/m1/s1.

What are the key properties of (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155145419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).