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

C24H29FN2O — CID 167440588

IUPACN-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CC=Cc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H29FN2O/c1-16-11-21(12-17(2)23(16)26-22(28)14-24(3,4)5)27-10-6-7-18-13-20(25)9-8-19(18)15-27/h6-9,11-13H,10,14-15H2,1-5H3,(H,26,28)
InChIKeyHZEVTMXAYMESNT-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.85
Rot. Bonds3

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

N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 167440588) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID167440588
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC NameN-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CC=Cc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H29FN2O/c1-16-11-21(12-17(2)23(16)26-22(28)14-24(3,4)5)27-10-6-7-18-13-20(25)9-8-19(18)15-27/h6-9,11-13H,10,14-15H2,1-5H3,(H,26,28)
InChIKeyHZEVTMXAYMESNT-UHFFFAOYSA-N
XLogP5.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
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-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
CID 168966964
CID 176950572
CID 176950572
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-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
CID 176950560
CID 176950560
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[4-(6-fluoro-1,4-dihydronaphthalen-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123553871

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 167440588) is N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CC=Cc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is HZEVTMXAYMESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O/c1-16-11-21(12-17(2)23(16)26-22(28)14-24(3,4)5)27-10-6-7-18-13-20(25)9-8-19(18)15-27/h6-9,11-13H,10,14-15H2,1-5H3,(H,26,28).
What are the key properties of N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 380.51 g/mol, XLogP of 5.85, 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-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167440588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).