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

C30H31Cl2FN4O3 — CID 91210301

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide (PubChem CID 91210301) has the molecular formula C30H31Cl2FN4O3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide
• PubChem CID: 91210301
• Molecular Formula: C30H31Cl2FN4O3
• Molecular Weight: 585.51 g/mol
• Exact Mass: 584.18
• IUPAC Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide
• SMILES: CC(CC(C(=O)NCCc1ccccn1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12
• InChI: InChI=1S/C30H31Cl2FN4O3/c1-19(37-14-10-30(11-15-37)24-18-21(33)6-8-27(24)36-29(39)40-30)16-23(20-5-7-25(31)26(32)17-20)28(38)35-13-9-22-4-2-3-12-34-22/h2-8,12,17-19,23H,9-11,13-16H2,1H3,(H,35,38)(H,36,39)
• InChIKey: IONOKRBJAQJNMR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide (CID 91210301) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide is CC(CC(C(=O)NCCc1ccccn1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12.

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

The InChIKey is IONOKRBJAQJNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O3/c1-19(37-14-10-30(11-15-37)24-18-21(33)6-8-27(24)36-29(39)40-30)16-23(20-5-7-25(31)26(32)17-20)28(38)35-13-9-22-4-2-3-12-34-22/h2-8,12,17-19,23H,9-11,13-16H2,1H3,(H,35,38)(H,36,39).

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide has a molecular weight of 585.51 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-pyridin-2-ylethyl)pentanamide is sourced from PubChem (CID 91210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).