2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide

C30H29Cl2F2N3O3 — CID 25175524

About 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide

2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide (PubChem CID 25175524) has the molecular formula C30H29Cl2F2N3O3 and a molecular weight of 588.48 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
• PubChem CID: 25175524
• Molecular Formula: C30H29Cl2F2N3O3
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.16
• IUPAC Name: 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
• SMILES: O=C1Nc2ccc(F)cc2C2(CCN(CCCC(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)O1
• InChI: InChI=1S/C30H29Cl2F2N3O3/c31-25-9-5-20(16-26(25)32)23(28(38)35-18-19-3-6-21(33)7-4-19)2-1-13-37-14-11-30(12-15-37)24-17-22(34)8-10-27(24)36-29(39)40-30/h3-10,16-17,23H,1-2,11-15,18H2,(H,35,38)(H,36,39)
• InChIKey: DOBODYXSIJFCBN-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide (CID 25175524) is 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide is O=C1Nc2ccc(F)cc2C2(CCN(CCCC(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)O1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide?

The InChIKey is DOBODYXSIJFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F2N3O3/c31-25-9-5-20(16-26(25)32)23(28(38)35-18-19-3-6-21(33)7-4-19)2-1-13-37-14-11-30(12-15-37)24-17-22(34)8-10-27(24)36-29(39)40-30/h3-10,16-17,23H,1-2,11-15,18H2,(H,35,38)(H,36,39).

What are the key properties of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide?

2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide has a molecular weight of 588.48 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide is sourced from PubChem (CID 25175524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).