(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C22H22FN3O — CID 88858893

IUPAC(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(F)cc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H22FN3O/c1-21(2)17-11-10-15-18(13-6-8-14(23)9-7-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27/h6-9,12,17H,10-11H2,1-3,5H3/t17-,22-/m0/s1
InChIKeyZTSLXIZIQPTTKC-JTSKRJEESA-N
MW363.44 g/mol
LogP4.46
Rot. Bonds1

About (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858893) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858893
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(F)cc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H22FN3O/c1-21(2)17-11-10-15-18(13-6-8-14(23)9-7-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27/h6-9,12,17H,10-11H2,1-3,5H3/t17-,22-/m0/s1
InChIKeyZTSLXIZIQPTTKC-JTSKRJEESA-N
XLogP4.46
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858893) is (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(F)cc4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is ZTSLXIZIQPTTKC-JTSKRJEESA-N. The full InChI is InChI=1S/C22H22FN3O/c1-21(2)17-11-10-15-18(13-6-8-14(23)9-7-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27/h6-9,12,17H,10-11H2,1-3,5H3/t17-,22-/m0/s1.
What are the key properties of (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 363.44 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).