(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C28H23FN4OS — CID 161028336

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1ccc2sc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)nc2c1
InChIInChI=1S/C28H23FN4OS/c1-15-8-11-23-22(12-15)31-27(35-23)33-26-19(24(32-33)18-6-4-5-7-21(18)29)9-10-20-16(2)25(34)17(14-30)13-28(20,26)3/h4-8,11-13,16,20H,9-10H2,1-3H3/t16-,20-,28-/m1/s1
InChIKeyTZGZAHZXIGGTJP-FYOXXRTDSA-N
MW482.58 g/mol
LogP6.09
Rot. Bonds2

About (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 161028336) has the molecular formula C28H23FN4OS and a molecular weight of 482.58 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID161028336
Molecular FormulaC28H23FN4OS
Molecular Weight482.58 g/mol
Exact Mass482.16
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1ccc2sc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)nc2c1
InChIInChI=1S/C28H23FN4OS/c1-15-8-11-23-22(12-15)31-27(35-23)33-26-19(24(32-33)18-6-4-5-7-21(18)29)9-10-20-16(2)25(34)17(14-30)13-28(20,26)3/h4-8,11-13,16,20H,9-10H2,1-3H3/t16-,20-,28-/m1/s1
InChIKeyTZGZAHZXIGGTJP-FYOXXRTDSA-N
XLogP6.09
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 161028336) is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1ccc2sc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)nc2c1.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is TZGZAHZXIGGTJP-FYOXXRTDSA-N. The full InChI is InChI=1S/C28H23FN4OS/c1-15-8-11-23-22(12-15)31-27(35-23)33-26-19(24(32-33)18-6-4-5-7-21(18)29)9-10-20-16(2)25(34)17(14-30)13-28(20,26)3/h4-8,11-13,16,20H,9-10H2,1-3H3/t16-,20-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 482.58 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 161028336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).