1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H25F2N7O2 — CID 169075157

IUPAC1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC/N=c1\ncc2cc(-c3cc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)cc3C)c3n(c-2n1)CCN3
InChIInChI=1S/C28H25F2N7O2/c1-15-11-21(30)22(37(18-5-3-17(29)4-6-18)26(39)28(7-8-28)25(31)38)13-19(15)20-12-16-14-34-27(32-2)35-23(16)36-10-9-33-24(20)36/h3-6,11-14,33H,7-10H2,1-2H3,(H2,31,38)/b32-27+
InChIKeyIERBLJOFFXLQJZ-QVAGMWBUSA-N
MW529.55 g/mol
LogP3.52
Rot. Bonds5

About 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 169075157) has the molecular formula C28H25F2N7O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID169075157
Molecular FormulaC28H25F2N7O2
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC/N=c1\ncc2cc(-c3cc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)cc3C)c3n(c-2n1)CCN3
InChIInChI=1S/C28H25F2N7O2/c1-15-11-21(30)22(37(18-5-3-17(29)4-6-18)26(39)28(7-8-28)25(31)38)13-19(15)20-12-16-14-34-27(32-2)35-23(16)36-10-9-33-24(20)36/h3-6,11-14,33H,7-10H2,1-2H3,(H2,31,38)/b32-27+
InChIKeyIERBLJOFFXLQJZ-QVAGMWBUSA-N
XLogP3.52
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 169075157) is 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C/N=c1\ncc2cc(-c3cc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)cc3C)c3n(c-2n1)CCN3.
What is the InChIKey of 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is IERBLJOFFXLQJZ-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H25F2N7O2/c1-15-11-21(30)22(37(18-5-3-17(29)4-6-18)26(39)28(7-8-28)25(31)38)13-19(15)20-12-16-14-34-27(32-2)35-23(16)36-10-9-33-24(20)36/h3-6,11-14,33H,7-10H2,1-2H3,(H2,31,38)/b32-27+.
What are the key properties of 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 529.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 169075157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).