3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole

C29H29FN6O — CID 168961154

About 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole

3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961154) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole
• PubChem CID: 168961154
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole
• SMILES: Cc1ccc2cnn(-c3ccc(F)cc3)c2c1.Cn1nncc1C(=O)N1CC2CC2C1.c1ccccc1
• InChI: InChI=1S/C14H11FN2.C9H12N4O.C6H6/c1-10-2-3-11-9-16-17(14(11)8-10)13-6-4-12(15)5-7-13;1-12-8(3-10-11-12)9(14)13-4-6-2-7(6)5-13;1-2-4-6-5-3-1/h2-9H,1H3;3,6-7H,2,4-5H2,1H3;1-6H
• InChIKey: WMSRZZVSWZBVQC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole?

The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole (CID 168961154) is 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole?

The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole is Cc1ccc2cnn(-c3ccc(F)cc3)c2c1.Cn1nncc1C(=O)N1CC2CC2C1.c1ccccc1.

What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole?

The InChIKey is WMSRZZVSWZBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2.C9H12N4O.C6H6/c1-10-2-3-11-9-16-17(14(11)8-10)13-6-4-12(15)5-7-13;1-12-8(3-10-11-12)9(14)13-4-6-2-7(6)5-13;1-2-4-6-5-3-1/h2-9H,1H3;3,6-7H,2,4-5H2,1H3;1-6H.

What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole?

3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 496.59 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexan-3-yl-(3-methyltriazol-4-yl)methanone;benzene;1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).