N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

C24H30F2N2O — CID 167440599

IUPACN-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(F)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H30F2N2O/c1-15-9-19(10-16(2)23(15)27-22(29)13-24(3,4)5)28-8-6-7-17-11-20(25)21(26)12-18(17)14-28/h9-12H,6-8,13-14H2,1-5H3,(H,27,29)
InChIKeyJOAMRMLVFNSVEN-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.91
Rot. Bonds3

About N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 167440599) has the molecular formula C24H30F2N2O and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID167440599
Molecular FormulaC24H30F2N2O
Molecular Weight400.51 g/mol
Exact Mass400.23
IUPAC NameN-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(F)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H30F2N2O/c1-15-9-19(10-16(2)23(15)27-22(29)13-24(3,4)5)28-8-6-7-17-11-20(25)21(26)12-18(17)14-28/h9-12H,6-8,13-14H2,1-5H3,(H,27,29)
InChIKeyJOAMRMLVFNSVEN-UHFFFAOYSA-N
XLogP5.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 167440603
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
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-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
CID 176950572
CID 176950572

Frequently Asked Questions

What is the IUPAC name of N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 167440599) is N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCc3cc(F)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is JOAMRMLVFNSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O/c1-15-9-19(10-16(2)23(15)27-22(29)13-24(3,4)5)28-8-6-7-17-11-20(25)21(26)12-18(17)14-28/h9-12H,6-8,13-14H2,1-5H3,(H,27,29).
What are the key properties of N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 400.51 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167440599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).