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

C24H31FN2O — CID 123454460

IUPACN-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCCc3cc(F)ccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H31FN2O/c1-16-12-20(13-17(2)23(16)26-22(28)15-24(3,4)5)27-11-7-6-8-18-14-19(25)9-10-21(18)27/h9-10,12-14H,6-8,11,15H2,1-5H3,(H,26,28)
InChIKeyUJGBDZGXZUIEKZ-UHFFFAOYSA-N
MW382.52 g/mol
LogP6.29
Rot. Bonds3

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

N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 123454460) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID123454460
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC NameN-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCCc3cc(F)ccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H31FN2O/c1-16-12-20(13-17(2)23(16)26-22(28)15-24(3,4)5)27-11-7-6-8-18-14-19(25)9-10-21(18)27/h9-10,12-14H,6-8,11,15H2,1-5H3,(H,26,28)
InChIKeyUJGBDZGXZUIEKZ-UHFFFAOYSA-N
XLogP6.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Azetukalner
CID 24743936
6-(Dipropylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 16090310
6-(Dibutylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 16090311
5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)propionyl)-
CID 204499
6-[(2,2-Dimethylpropyl)(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 23648051
6-[(3,3-Dimethylbutyl)(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 23648052
4-(2-ethylbutanoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4081601
7-fluoro-4-(3-methylbutanoyl)-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 4982922
7-fluoro-4-pentanoyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 5058332
7-fluoro-5-(4-fluorophenyl)-4-propionyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 5171354
N-[2,6-dimethyl-4-(4-oxopiperidin-1-yl)phenyl]-3,3-dimethylbutanamide
CID 73671695
N-[4-[4-(3-fluorophenyl)piperidin-1-yl]-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 73671696

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 123454460) is N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCCc3cc(F)ccc32)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is UJGBDZGXZUIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-16-12-20(13-17(2)23(16)26-22(28)15-24(3,4)5)27-11-7-6-8-18-14-19(25)9-10-21(18)27/h9-10,12-14H,6-8,11,15H2,1-5H3,(H,26,28).
What are the key properties of N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 382.52 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 123454460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).