(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

C28H22FN5O2 — CID 153375681

IUPAC(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
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4ncon4)cc3)CC[C@H]12
InChIInChI=1S/C28H22FN5O2/c1-16-23-12-11-22-24(17-3-7-20(29)8-4-17)32-34(26(22)28(23,2)13-19(14-30)25(16)35)21-9-5-18(6-10-21)27-31-15-36-33-27/h3-10,13,15-16,23H,11-12H2,1-2H3/t16-,23-,28-/m1/s1
InChIKeyUSARDKLAHWBREI-HTNMQIFZSA-N
MW479.52 g/mol
LogP5.22
Rot. Bonds3

About (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

(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 (PubChem CID 153375681) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153375681
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name(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
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4ncon4)cc3)CC[C@H]12
InChIInChI=1S/C28H22FN5O2/c1-16-23-12-11-22-24(17-3-7-20(29)8-4-17)32-34(26(22)28(23,2)13-19(14-30)25(16)35)21-9-5-18(6-10-21)27-31-15-36-33-27/h3-10,13,15-16,23H,11-12H2,1-2H3/t16-,23-,28-/m1/s1
InChIKeyUSARDKLAHWBREI-HTNMQIFZSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(-c4ncon4)cc3)CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is USARDKLAHWBREI-HTNMQIFZSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-16-23-12-11-22-24(17-3-7-20(29)8-4-17)32-34(26(22)28(23,2)13-19(14-30)25(16)35)21-9-5-18(6-10-21)27-31-15-36-33-27/h3-10,13,15-16,23H,11-12H2,1-2H3/t16-,23-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.52 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153375681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).