7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one

C27H33F3N2O3 — CID 19803616

IUPAC7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3cccc(C(F)(F)F)c3)C1)CC2
InChIInChI=1S/C27H33F3N2O3/c1-34-24-14-21-9-12-32(26(33)16-22(21)15-25(24)35-2)18-20-6-4-10-31(17-20)11-8-19-5-3-7-23(13-19)27(28,29)30/h3,5,7,13-15,20H,4,6,8-12,16-18H2,1-2H3
InChIKeySCLVQAUMIXZYJI-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.60
Rot. Bonds7

About 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one

7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 19803616) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID19803616
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3cccc(C(F)(F)F)c3)C1)CC2
InChIInChI=1S/C27H33F3N2O3/c1-34-24-14-21-9-12-32(26(33)16-22(21)15-25(24)35-2)18-20-6-4-10-31(17-20)11-8-19-5-3-7-23(13-19)27(28,29)30/h3,5,7,13-15,20H,4,6,8-12,16-18H2,1-2H3
InChIKeySCLVQAUMIXZYJI-UHFFFAOYSA-N
XLogP4.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
2-methoxy-4-[[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 25284204
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510
2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19804189
3-hydroxy-N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
CID 97281757
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 19804113

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one (CID 19803616) is 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3cccc(C(F)(F)F)c3)C1)CC2.
What is the InChIKey of 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is SCLVQAUMIXZYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-34-24-14-21-9-12-32(26(33)16-22(21)15-25(24)35-2)18-20-6-4-10-31(17-20)11-8-19-5-3-7-23(13-19)27(28,29)30/h3,5,7,13-15,20H,4,6,8-12,16-18H2,1-2H3.
What are the key properties of 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one?
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 490.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 19803616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).