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

C25H33FN2O2 — CID 176712161

IUPACN-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCO[C@@](C)(c3ccccc3)CC2)cc(F)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C25H33FN2O2/c1-18-15-20(16-21(26)23(18)27-22(29)17-24(2,3)4)28-12-11-25(5,30-14-13-28)19-9-7-6-8-10-19/h6-10,15-16H,11-14,17H2,1-5H3,(H,27,29)/t25-/m1/s1
InChIKeyMNHNYNUWMVTWHL-RUZDIDTESA-N
MW412.55 g/mol
LogP5.65
Rot. Bonds4

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

N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 176712161) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID176712161
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC NameN-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCO[C@@](C)(c3ccccc3)CC2)cc(F)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C25H33FN2O2/c1-18-15-20(16-21(26)23(18)27-22(29)17-24(2,3)4)28-12-11-25(5,30-14-13-28)19-9-7-6-8-10-19/h6-10,15-16H,11-14,17H2,1-5H3,(H,27,29)/t25-/m1/s1
InChIKeyMNHNYNUWMVTWHL-RUZDIDTESA-N
XLogP5.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
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-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
CID 176712136
2-(3,4-difluorophenyl)-N-(2,6-dimethyl-4-morpholin-4-ylphenyl)acetamide
CID 11574057
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440530
CID 176950560
CID 176950560
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide (CID 176712161) is N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCO[C@@](C)(c3ccccc3)CC2)cc(F)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is MNHNYNUWMVTWHL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-18-15-20(16-21(26)23(18)27-22(29)17-24(2,3)4)28-12-11-25(5,30-14-13-28)19-9-7-6-8-10-19/h6-10,15-16H,11-14,17H2,1-5H3,(H,27,29)/t25-/m1/s1.
What are the key properties of N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide?
N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 412.55 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176712161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).