(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C22H23F2N3O4 — CID 157472645

About (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 157472645) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• PubChem CID: 157472645
• Molecular Formula: C22H23F2N3O4
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.17
• IUPAC Name: (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• SMILES: CC[C@@H]1CC2CN(CC)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32
• InChI: InChI=1S/C22H23F2N3O4/c1-3-11-7-14-10-26(4-2)22(31)18-20(29)19(28)16(17(11)27(14)18)21(30)25-9-12-5-6-13(23)8-15(12)24/h5-6,8,11,14,29H,3-4,7,9-10H2,1-2H3,(H,25,30)/t11-,14?/m1/s1
• InChIKey: WACJDYTZUIIXSL-YNODCEANSA-N
• XLogP: 2.68
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 157472645) is (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

What is the SMILES notation for (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The canonical SMILES for (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CC[C@@H]1CC2CN(CC)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32.

What is the InChIKey of (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The InChIKey is WACJDYTZUIIXSL-YNODCEANSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-3-11-7-14-10-26(4-2)22(31)18-20(29)19(28)16(17(11)27(14)18)21(30)25-9-12-5-6-13(23)8-15(12)24/h5-6,8,11,14,29H,3-4,7,9-10H2,1-2H3,(H,25,30)/t11-,14?/m1/s1.

What are the key properties of (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 157472645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).