N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide

C23H27ClF2N2O2 — CID 176712136

IUPACN-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@@H](c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H27ClF2N2O2/c1-23(2,3)14-21(29)27-22-18(24)12-17(13-19(22)26)28-9-8-20(30-11-10-28)15-4-6-16(25)7-5-15/h4-7,12-13,20H,8-11,14H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyCLNOUMVIONBAFY-HXUWFJFHSA-N
MW436.93 g/mol
LogP5.96
Rot. Bonds4

About N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide

N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 176712136) has the molecular formula C23H27ClF2N2O2 and a molecular weight of 436.93 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID176712136
Molecular FormulaC23H27ClF2N2O2
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC NameN-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@@H](c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H27ClF2N2O2/c1-23(2,3)14-21(29)27-22-18(24)12-17(13-19(22)26)28-9-8-20(30-11-10-28)15-4-6-16(25)7-5-15/h4-7,12-13,20H,8-11,14H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyCLNOUMVIONBAFY-HXUWFJFHSA-N
XLogP5.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 176712115
N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide
CID 176712126
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
CID 176712064
N-[4-(7-cyclopropyl-1,4-oxazepan-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 176712174
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
CID 176712161
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 42888495
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
(2R)-4-tert-butyl-2-(4-fluorophenyl)morpholine
CID 67354572
tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
CID 66705835

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide (CID 176712136) is N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@@H](c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is CLNOUMVIONBAFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClF2N2O2/c1-23(2,3)14-21(29)27-22-18(24)12-17(13-19(22)26)28-9-8-20(30-11-10-28)15-4-6-16(25)7-5-15/h4-7,12-13,20H,8-11,14H2,1-3H3,(H,27,29)/t20-/m1/s1.
What are the key properties of N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 436.93 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176712136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).