(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C22H22FN3O — CID 57385158

IUPAC(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1ccccc1F)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C22H22FN3O/c1-21(2)17-10-9-15-18(14-7-5-6-8-16(14)23)26(4)25-19(15)22(17,3)11-13(12-24)20(21)27/h5-8,11,17H,9-10H2,1-4H3/t17-,22-/m0/s1
InChIKeyCVXZODMWXOZEQD-JTSKRJEESA-N
MW363.44 g/mol
LogP4.11
Rot. Bonds1

About (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57385158) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57385158
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1ccccc1F)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C22H22FN3O/c1-21(2)17-10-9-15-18(14-7-5-6-8-16(14)23)26(4)25-19(15)22(17,3)11-13(12-24)20(21)27/h5-8,11,17H,9-10H2,1-4H3/t17-,22-/m0/s1
InChIKeyCVXZODMWXOZEQD-JTSKRJEESA-N
XLogP4.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57385158) is (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cn1nc2c(c1-c1ccccc1F)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is CVXZODMWXOZEQD-JTSKRJEESA-N. The full InChI is InChI=1S/C22H22FN3O/c1-21(2)17-10-9-15-18(14-7-5-6-8-16(14)23)26(4)25-19(15)22(17,3)11-13(12-24)20(21)27/h5-8,11,17H,9-10H2,1-4H3/t17-,22-/m0/s1.
What are the key properties of (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57385158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).