3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

C28H22FN5O2 — CID 153379808

IUPAC3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3C3C=C(C#N)C(=O)C(C)C3CC4)cc2)no1
InChIInChI=1S/C28H22FN5O2/c1-15-22-11-12-23-25(17-3-7-20(29)8-4-17)32-34(26(23)24(22)13-19(14-30)27(15)35)21-9-5-18(6-10-21)28-31-16(2)36-33-28/h3-10,13,15,22,24H,11-12H2,1-2H3
InChIKeyGSTSYRGECDCZEM-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.35
Rot. Bonds3

About 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 153379808) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID153379808
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3C3C=C(C#N)C(=O)C(C)C3CC4)cc2)no1
InChIInChI=1S/C28H22FN5O2/c1-15-22-11-12-23-25(17-3-7-20(29)8-4-17)32-34(26(23)24(22)13-19(14-30)27(15)35)21-9-5-18(6-10-21)28-31-16(2)36-33-28/h3-10,13,15,22,24H,11-12H2,1-2H3
InChIKeyGSTSYRGECDCZEM-UHFFFAOYSA-N
XLogP5.35
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 58051734
4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378150
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148340882
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148556483
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375622
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375681
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375689
3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 153379813
(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile
CID 153379853
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378845
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685430
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685493

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 153379808) is 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3C3C=C(C#N)C(=O)C(C)C3CC4)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is GSTSYRGECDCZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-15-22-11-12-23-25(17-3-7-20(29)8-4-17)32-34(26(23)24(22)13-19(14-30)27(15)35)21-9-5-18(6-10-21)28-31-16(2)36-33-28/h3-10,13,15,22,24H,11-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 479.52 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).