4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid

C27H22FN3O2 — CID 143664514

IUPAC4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
SMILESCc1cc(N2N=C3c4ccc(C(=O)O)cc4CCCC3C2c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C27H22FN3O2/c1-16-13-22(11-7-20(16)15-29)31-26(17-5-9-21(28)10-6-17)24-4-2-3-18-14-19(27(32)33)8-12-23(18)25(24)30-31/h5-14,24,26H,2-4H2,1H3,(H,32,33)
InChIKeyZAKNIKFEZBDIGE-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.62
Rot. Bonds3

About 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid

4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid (PubChem CID 143664514) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
PubChem CID143664514
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
SMILESCc1cc(N2N=C3c4ccc(C(=O)O)cc4CCCC3C2c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C27H22FN3O2/c1-16-13-22(11-7-20(16)15-29)31-26(17-5-9-21(28)10-6-17)24-4-2-3-18-14-19(27(32)33)8-12-23(18)25(24)30-31/h5-14,24,26H,2-4H2,1H3,(H,32,33)
InChIKeyZAKNIKFEZBDIGE-UHFFFAOYSA-N
XLogP5.62
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 59429362
4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162584627
5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
CID 59429417
6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
CID 68800735
2-(3-chloro-4-cyanophenyl)-3-(cyclobutadienyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 66722652
4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
CID 162123267
4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile
CID 141204181
2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 24983913
2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66722541
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914739
(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
CID 59429397
(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol
CID 143664531

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid?
The IUPAC name of 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid (CID 143664514) is 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid?
The canonical SMILES for 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid is Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CCCC3C2c2ccc(F)cc2)ccc1C#N.
What is the InChIKey of 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid?
The InChIKey is ZAKNIKFEZBDIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-16-13-22(11-7-20(16)15-29)31-26(17-5-9-21(28)10-6-17)24-4-2-3-18-14-19(27(32)33)8-12-23(18)25(24)30-31/h5-14,24,26H,2-4H2,1H3,(H,32,33).
What are the key properties of 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid?
4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid is sourced from PubChem (CID 143664514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).