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

C33H32Cl2FN5O4 — CID 69274682

IUPAC2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
SMILESCc1nc(-c2ccc(CN(C)C(=O)C(CCN3CCC4(CC3)OC(=O)Nc3ccc(F)cc34)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIInChI=1S/C33H32Cl2FN5O4/c1-20-37-30(39-45-20)22-5-3-21(4-6-22)19-40(2)31(42)25(23-7-9-27(34)28(35)17-23)11-14-41-15-12-33(13-16-41)26-18-24(36)8-10-29(26)38-32(43)44-33/h3-10,17-18,25H,11-16,19H2,1-2H3,(H,38,43)
InChIKeyKXDYMFADOWRIBF-UHFFFAOYSA-N
MW652.55 g/mol
LogP7.18
Rot. Bonds8

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide (PubChem CID 69274682) has the molecular formula C33H32Cl2FN5O4 and a molecular weight of 652.55 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-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
PubChem CID69274682
Molecular FormulaC33H32Cl2FN5O4
Molecular Weight652.55 g/mol
Exact Mass651.18
IUPAC Name2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
SMILESCc1nc(-c2ccc(CN(C)C(=O)C(CCN3CCC4(CC3)OC(=O)Nc3ccc(F)cc34)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIInChI=1S/C33H32Cl2FN5O4/c1-20-37-30(39-45-20)22-5-3-21(4-6-22)19-40(2)31(42)25(23-7-9-27(34)28(35)17-23)11-14-41-15-12-33(13-16-41)26-18-24(36)8-10-29(26)38-32(43)44-33/h3-10,17-18,25H,11-16,19H2,1-2H3,(H,38,43)
InChIKeyKXDYMFADOWRIBF-UHFFFAOYSA-N
XLogP7.18
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide
CID 25175986
methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
CID 59763404
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
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide
CID 59763412
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763445
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
CID 59763387
N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
CID 25174533
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 25175362
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
2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one
CID 143713937
N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide
CID 19921721
N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
CID 91317392

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-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide (CID 69274682) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide.
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-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide is Cc1nc(-c2ccc(CN(C)C(=O)C(CCN3CCC4(CC3)OC(=O)Nc3ccc(F)cc34)c3ccc(Cl)c(Cl)c3)cc2)no1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?
The InChIKey is KXDYMFADOWRIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2FN5O4/c1-20-37-30(39-45-20)22-5-3-21(4-6-22)19-40(2)31(42)25(23-7-9-27(34)28(35)17-23)11-14-41-15-12-33(13-16-41)26-18-24(36)8-10-29(26)38-32(43)44-33/h3-10,17-18,25H,11-16,19H2,1-2H3,(H,38,43).
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-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide has a molecular weight of 652.55 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 69274682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).