2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C36H41ClFN3O2 — CID 66700655

About 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700655) has the molecular formula C36H41ClFN3O2 and a molecular weight of 602.19 g/mol. Its IUPAC name is 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 66700655
• Molecular Formula: C36H41ClFN3O2
• Molecular Weight: 602.19 g/mol
• Exact Mass: 601.29
• IUPAC Name: 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: CN(C)C1(c2ccc(F)cc2)CCC2(CCN(C(=O)Cc3ccc4c(c3)C(NC(=O)c3ccccc3Cl)CC4)CC2)CC1
• InChI: InChI=1S/C36H41ClFN3O2/c1-40(2)36(27-10-12-28(38)13-11-27)17-15-35(16-18-36)19-21-41(22-20-35)33(42)24-25-7-8-26-9-14-32(30(26)23-25)39-34(43)29-5-3-4-6-31(29)37/h3-8,10-13,23,32H,9,14-22,24H2,1-2H3,(H,39,43)
• InChIKey: NJILFOWSLOIXNR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.19
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The IUPAC name of 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700655) is 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The canonical SMILES for 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide is CN(C)C1(c2ccc(F)cc2)CCC2(CCN(C(=O)Cc3ccc4c(c3)C(NC(=O)c3ccccc3Cl)CC4)CC2)CC1.

What is the InChIKey of 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The InChIKey is NJILFOWSLOIXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClFN3O2/c1-40(2)36(27-10-12-28(38)13-11-27)17-15-35(16-18-36)19-21-41(22-20-35)33(42)24-25-7-8-26-9-14-32(30(26)23-25)39-34(43)29-5-3-4-6-31(29)37/h3-8,10-13,23,32H,9,14-22,24H2,1-2H3,(H,39,43).

What are the key properties of 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 602.19 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[2-[9-(dimethylamino)-9-(4-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).