(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C21H20FN3O — CID 67990376

IUPAC(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@@H]12
InChIInChI=1S/C21H20FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10,12,17H,7-8H2,1-3H3/t12-,17-,21-/m0/s1
InChIKeyUJUJJNRUFZUZDO-LJOBPSPCSA-N
MW349.41 g/mol
LogP3.72
Rot. Bonds1

About (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 67990376) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID67990376
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@@H]12
InChIInChI=1S/C21H20FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10,12,17H,7-8H2,1-3H3/t12-,17-,21-/m0/s1
InChIKeyUJUJJNRUFZUZDO-LJOBPSPCSA-N
XLogP3.72
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 67990376) is (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is UJUJJNRUFZUZDO-LJOBPSPCSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10,12,17H,7-8H2,1-3H3/t12-,17-,21-/m0/s1.
What are the key properties of (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 349.41 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 67990376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).