(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

C31H28FN5O — CID 153375691

IUPAC(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C31H28FN5O/c1-18-14-21(17-34-35-18)20-8-10-23(11-9-20)37-30-25(28(36-37)24-6-4-5-7-27(24)32)12-13-26-19(2)29(38)22(16-33)15-31(26,30)3/h4-11,14,17,19,22,26H,12-13,15H2,1-3H3/t19-,22?,26-,31-/m1/s1
InChIKeyMLWWWTGTLDOQKM-YTWAPNGQSA-N
MW505.60 g/mol
LogP6.01
Rot. Bonds3

About (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375691) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375691
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C31H28FN5O/c1-18-14-21(17-34-35-18)20-8-10-23(11-9-20)37-30-25(28(36-37)24-6-4-5-7-27(24)32)12-13-26-19(2)29(38)22(16-33)15-31(26,30)3/h4-11,14,17,19,22,26H,12-13,15H2,1-3H3/t19-,22?,26-,31-/m1/s1
InChIKeyMLWWWTGTLDOQKM-YTWAPNGQSA-N
XLogP6.01
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (CID 153375691) is (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is Cc1cc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1.
What is the InChIKey of (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is MLWWWTGTLDOQKM-YTWAPNGQSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-18-14-21(17-34-35-18)20-8-10-23(11-9-20)37-30-25(28(36-37)24-6-4-5-7-27(24)32)12-13-26-19(2)29(38)22(16-33)15-31(26,30)3/h4-11,14,17,19,22,26H,12-13,15H2,1-3H3/t19-,22?,26-,31-/m1/s1.
What are the key properties of (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 505.60 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).