9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide

C27H27F2N5O5 — CID 57389382

IUPAC9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide
SMILESCc1cc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)c3cccn(C)c3=O)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C27H27F2N5O5/c1-15-12-16(5-6-18(15)28)13-30-22(37)19-20(35)24(39)34-14-26(29)7-9-27(10-8-26,25(34)31-19)32-21(36)17-4-3-11-33(2)23(17)38/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,30,37)(H,32,36)
InChIKeyQSVQZGUQHLPXHP-UHFFFAOYSA-N
MW539.54 g/mol
LogP1.09
Rot. Bonds5

About 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide

9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide (PubChem CID 57389382) has the molecular formula C27H27F2N5O5 and a molecular weight of 539.54 g/mol. Its IUPAC name is 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide.

Molecular Properties

Compound Name9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide
PubChem CID57389382
Molecular FormulaC27H27F2N5O5
Molecular Weight539.54 g/mol
Exact Mass539.20
IUPAC Name9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide
SMILESCc1cc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)c3cccn(C)c3=O)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C27H27F2N5O5/c1-15-12-16(5-6-18(15)28)13-30-22(37)19-20(35)24(39)34-14-26(29)7-9-27(10-8-26,25(34)31-19)32-21(36)17-4-3-11-33(2)23(17)38/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,30,37)(H,32,36)
InChIKeyQSVQZGUQHLPXHP-UHFFFAOYSA-N
XLogP1.09
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide?
The IUPAC name of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide (CID 57389382) is 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide.
What is the SMILES notation for 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide?
The canonical SMILES for 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide is Cc1cc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)c3cccn(C)c3=O)CC4)C(=O)C2=O)ccc1F.
What is the InChIKey of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide?
The InChIKey is QSVQZGUQHLPXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5/c1-15-12-16(5-6-18(15)28)13-30-22(37)19-20(35)24(39)34-14-26(29)7-9-27(10-8-26,25(34)31-19)32-21(36)17-4-3-11-33(2)23(17)38/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,30,37)(H,32,36).
What are the key properties of 9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide?
9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 1.09, 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]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide is sourced from PubChem (CID 57389382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).