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

C21H21F2N3O5 — CID 130191594

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

(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 130191594) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• PubChem CID: 130191594
• Molecular Formula: C21H21F2N3O5
• Molecular Weight: 433.41 g/mol
• Exact Mass: 433.14
• IUPAC Name: (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• SMILES: CCN1C[C@@H]2CC(O)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC)c(n32)C1=O
• InChI: InChI=1S/C21H21F2N3O5/c1-3-25-9-12-7-14(27)16-15(18(28)19(31-2)17(21(25)30)26(12)16)20(29)24-8-10-4-5-11(22)6-13(10)23/h4-6,12,14,27H,3,7-9H2,1-2H3,(H,24,29)/t12-,14?/m0/s1
• InChIKey: ATTFKFMNRFTQCQ-NBFOIZRFSA-N
• XLogP: 1.52
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.41
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 130191594) is (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

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

The canonical SMILES for (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN1C[C@@H]2CC(O)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC)c(n32)C1=O.

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

The InChIKey is ATTFKFMNRFTQCQ-NBFOIZRFSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-3-25-9-12-7-14(27)16-15(18(28)19(31-2)17(21(25)30)26(12)16)20(29)24-8-10-4-5-11(22)6-13(10)23/h4-6,12,14,27H,3,7-9H2,1-2H3,(H,24,29)/t12-,14?/m0/s1.

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

(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 130191594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).