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

C30H31F2N3O3 — CID 59763387

IUPAC4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31F2N3O3/c1-20-2-4-21(5-3-20)19-33-28(36)25(22-6-8-23(31)9-7-22)12-15-35-16-13-30(14-17-35)26-18-24(32)10-11-27(26)34-29(37)38-30/h2-11,18,25H,12-17,19H2,1H3,(H,33,36)(H,34,37)
InChIKeySJAKANZFRUHSQH-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.62
Rot. Bonds7

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

4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 59763387) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID59763387
Molecular FormulaC30H31F2N3O3
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31F2N3O3/c1-20-2-4-21(5-3-20)19-33-28(36)25(22-6-8-23(31)9-7-22)12-15-35-16-13-30(14-17-35)26-18-24(32)10-11-27(26)34-29(37)38-30/h2-11,18,25H,12-17,19H2,1H3,(H,33,36)(H,34,37)
InChIKeySJAKANZFRUHSQH-UHFFFAOYSA-N
XLogP5.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide (CID 59763387) is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is SJAKANZFRUHSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c1-20-2-4-21(5-3-20)19-33-28(36)25(22-6-8-23(31)9-7-22)12-15-35-16-13-30(14-17-35)26-18-24(32)10-11-27(26)34-29(37)38-30/h2-11,18,25H,12-17,19H2,1H3,(H,33,36)(H,34,37).
What are the key properties of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide?
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 519.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 59763387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).