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

C29H22FN5O — CID 153379813

IUPAC3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CCC12
InChIInChI=1S/C29H22FN5O/c1-17-21-10-11-23-27(22-4-2-3-5-25(22)30)34-35(28(23)24(21)14-19(15-31)29(17)36)20-8-6-18(7-9-20)26-12-13-32-16-33-26/h2-9,12-14,16-17,21,24H,10-11H2,1H3
InChIKeyJPKRSLTVIVEUHE-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.45
Rot. Bonds3

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

3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 153379813) has the molecular formula C29H22FN5O and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID153379813
Molecular FormulaC29H22FN5O
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CCC12
InChIInChI=1S/C29H22FN5O/c1-17-21-10-11-23-27(22-4-2-3-5-25(22)30)34-35(28(23)24(21)14-19(15-31)29(17)36)20-8-6-18(7-9-20)26-12-13-32-16-33-26/h2-9,12-14,16-17,21,24H,10-11H2,1H3
InChIKeyJPKRSLTVIVEUHE-UHFFFAOYSA-N
XLogP5.45
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132157
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378233
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502798
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502872

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 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) is 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CCC12.
What is the InChIKey of 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is JPKRSLTVIVEUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O/c1-17-21-10-11-23-27(22-4-2-3-5-25(22)30)34-35(28(23)24(21)14-19(15-31)29(17)36)20-8-6-18(7-9-20)26-12-13-32-16-33-26/h2-9,12-14,16-17,21,24H,10-11H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 475.53 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).