(1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

C22H22FN3O4 — CID 90312359

About (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

(1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (PubChem CID 90312359) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• PubChem CID: 90312359
• Molecular Formula: C22H22FN3O4
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.16
• IUPAC Name: (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2[C@H]4CC[C@H](C4)[C@@H]2C3)c1F
• InChI: InChI=1S/C22H22FN3O4/c1-11-3-2-4-13(17(11)23)8-24-21(29)15-9-25-10-16-12-5-6-14(7-12)26(16)22(30)18(25)20(28)19(15)27/h2-4,9,12,14,16,28H,5-8,10H2,1H3,(H,24,29)/t12-,14+,16+/m1/s1
• InChIKey: DKNQYQKISSJXCX-INWMFGNUSA-N
• XLogP: 1.94
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The IUPAC name of (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (CID 90312359) is (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is Cc1cccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2[C@H]4CC[C@H](C4)[C@@H]2C3)c1F.

What is the InChIKey of (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The InChIKey is DKNQYQKISSJXCX-INWMFGNUSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-11-3-2-4-13(17(11)23)8-24-21(29)15-9-25-10-16-12-5-6-14(7-12)26(16)22(30)18(25)20(28)19(15)27/h2-4,9,12,14,16,28H,5-8,10H2,1H3,(H,24,29)/t12-,14+,16+/m1/s1.

What are the key properties of (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

(1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90312359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).