1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C33H34ClF2N3O3 — CID 143714033

About 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 143714033) has the molecular formula C33H34ClF2N3O3 and a molecular weight of 594.10 g/mol. Its IUPAC name is 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• PubChem CID: 143714033
• Molecular Formula: C33H34ClF2N3O3
• Molecular Weight: 594.10 g/mol
• Exact Mass: 593.23
• IUPAC Name: 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• SMILES: Cc1ccc(C(CCCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)C(=O)N2CCc3ccc(F)cc3C2)cc1Cl
• InChI: InChI=1S/C33H34ClF2N3O3/c1-21-4-5-23(18-29(21)34)27(31(40)39-14-10-22-6-7-25(35)17-24(22)20-39)3-2-13-38-15-11-33(12-16-38)28-19-26(36)8-9-30(28)37-32(41)42-33/h4-9,17-19,27H,2-3,10-16,20H2,1H3,(H,37,41)
• InChIKey: PDJGIXGCFJRKDW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.10
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The IUPAC name of 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 143714033) is 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

What is the SMILES notation for 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The canonical SMILES for 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is Cc1ccc(C(CCCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)C(=O)N2CCc3ccc(F)cc3C2)cc1Cl.

What is the InChIKey of 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The InChIKey is PDJGIXGCFJRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N3O3/c1-21-4-5-23(18-29(21)34)27(31(40)39-14-10-22-6-7-25(35)17-24(22)20-39)3-2-13-38-15-11-33(12-16-38)28-19-26(36)8-9-30(28)37-32(41)42-33/h4-9,17-19,27H,2-3,10-16,20H2,1H3,(H,37,41).

What are the key properties of 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 594.10 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-(3-chloro-4-methylphenyl)-5-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentyl]-6-fluorospiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 143714033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).