1-N'-[4-fluoro-3-(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

C27H23F2N7O2 — CID 169075179

IUPAC1-N'-[4-fluoro-3-(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(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)ccc3F)c3n(c-2n1)CCN3
InChIInChI=1S/C27H23F2N7O2/c1-30-26-32-14-15-12-20(23-31-10-11-36(23)22(15)35-26)19-13-18(6-7-21(19)29)34-25(38)27(8-9-27)24(37)33-17-4-2-16(28)3-5-17/h2-7,12-14,31H,8-11H2,1H3,(H,33,37)(H,34,38)/b30-26+
InChIKeyUZZVFHKISSMVAA-URGPHPNLSA-N
MW515.52 g/mol
LogP3.64
Rot. Bonds5

About 1-N'-[4-fluoro-3-(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'-[4-fluoro-3-(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 169075179) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-N'-[4-fluoro-3-(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'-[4-fluoro-3-(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 CID169075179
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name1-N'-[4-fluoro-3-(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(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)ccc3F)c3n(c-2n1)CCN3
InChIInChI=1S/C27H23F2N7O2/c1-30-26-32-14-15-12-20(23-31-10-11-36(23)22(15)35-26)19-13-18(6-7-21(19)29)34-25(38)27(8-9-27)24(37)33-17-4-2-16(28)3-5-17/h2-7,12-14,31H,8-11H2,1H3,(H,33,37)(H,34,38)/b30-26+
InChIKeyUZZVFHKISSMVAA-URGPHPNLSA-N
XLogP3.64
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N'-[4-fluoro-3-(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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Related Compounds

N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175718233
N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 174104566
1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 171466105
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1-N'-(3-chloro-4-fluorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980871
1-N'-(2,4-difluorophenyl)-1-N-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981437
1-N'-(4-chloro-3-propan-2-ylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 170149362
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982372
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
1-N-[2-(2,4-dichlorophenyl)ethyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108980409
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-fluoro-3-(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'-[4-fluoro-3-(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 169075179) is 1-N'-[4-fluoro-3-(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'-[4-fluoro-3-(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'-[4-fluoro-3-(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(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)ccc3F)c3n(c-2n1)CCN3.
What is the InChIKey of 1-N'-[4-fluoro-3-(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 UZZVFHKISSMVAA-URGPHPNLSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-30-26-32-14-15-12-20(23-31-10-11-36(23)22(15)35-26)19-13-18(6-7-21(19)29)34-25(38)27(8-9-27)24(37)33-17-4-2-16(28)3-5-17/h2-7,12-14,31H,8-11H2,1H3,(H,33,37)(H,34,38)/b30-26+.
What are the key properties of 1-N'-[4-fluoro-3-(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'-[4-fluoro-3-(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 515.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-fluoro-3-(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 169075179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).