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

C27H21FN4OS — CID 148617577

IUPAC(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@H]12
InChIInChI=1S/C27H21FN4OS/c1-15-19-12-11-18-23(17-7-3-4-8-20(17)28)31-32(26-30-21-9-5-6-10-22(21)34-26)25(18)27(19,2)13-16(14-29)24(15)33/h3-10,13,15,19H,11-12H2,1-2H3/t15-,19-,27-/m1/s1
InChIKeyNFPJGISKWVBNSB-NIGURAHDSA-N
MW468.56 g/mol
LogP5.78
Rot. Bonds2

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

(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 148617577) has the molecular formula C27H21FN4OS and a molecular weight of 468.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID148617577
Molecular FormulaC27H21FN4OS
Molecular Weight468.56 g/mol
Exact Mass468.14
IUPAC Name(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@H]12
InChIInChI=1S/C27H21FN4OS/c1-15-19-12-11-18-23(17-7-3-4-8-20(17)28)31-32(26-30-21-9-5-6-10-22(21)34-26)25(18)27(19,2)13-16(14-29)24(15)33/h3-10,13,15,19H,11-12H2,1-2H3/t15-,19-,27-/m1/s1
InChIKeyNFPJGISKWVBNSB-NIGURAHDSA-N
XLogP5.78
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-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)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 148617577) is (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is NFPJGISKWVBNSB-NIGURAHDSA-N. The full InChI is InChI=1S/C27H21FN4OS/c1-15-19-12-11-18-23(17-7-3-4-8-20(17)28)31-32(26-30-21-9-5-6-10-22(21)34-26)25(18)27(19,2)13-16(14-29)24(15)33/h3-10,13,15,19H,11-12H2,1-2H3/t15-,19-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 148617577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).