9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

C27H32F2N4O5 — CID 67977071

About 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 67977071) has the molecular formula C27H32F2N4O5 and a molecular weight of 530.57 g/mol. Its IUPAC name is 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

• Compound Name: 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• PubChem CID: 67977071
• Molecular Formula: C27H32F2N4O5
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.23
• IUPAC Name: 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• SMILES: Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(F)CCC3(N(C)C(=O)C3CCOCC3)CC2)ccc1F
• InChI: InChI=1S/C27H32F2N4O5/c1-16-13-17(3-4-19(16)28)14-30-22(35)20-21(34)24(37)33-15-26(29)7-9-27(10-8-26,25(33)31-20)32(2)23(36)18-5-11-38-12-6-18/h3-4,13,18,34H,5-12,14-15H2,1-2H3,(H,30,35)
• InChIKey: BJKDLKKKJBSRPV-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The IUPAC name of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 67977071) is 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

What is the SMILES notation for 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The canonical SMILES for 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(F)CCC3(N(C)C(=O)C3CCOCC3)CC2)ccc1F.

What is the InChIKey of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The InChIKey is BJKDLKKKJBSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O5/c1-16-13-17(3-4-19(16)28)14-30-22(35)20-21(34)24(37)33-15-26(29)7-9-27(10-8-26,25(33)31-20)32(2)23(36)18-5-11-38-12-6-18/h3-4,13,18,34H,5-12,14-15H2,1-2H3,(H,30,35).

What are the key properties of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 67977071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).