7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one

C19H28N2O3 — CID 123475473

IUPAC7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCNC1CCCC(N2CCc3cc(OC)c(OC)cc3CC2=O)C1
InChIInChI=1S/C19H28N2O3/c1-20-15-5-4-6-16(12-15)21-8-7-13-9-17(23-2)18(24-3)10-14(13)11-19(21)22/h9-10,15-16,20H,4-8,11-12H2,1-3H3
InChIKeyZTOWQSIEVRXVNX-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.16
Rot. Bonds4

About 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one

7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 123475473) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID123475473
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCNC1CCCC(N2CCc3cc(OC)c(OC)cc3CC2=O)C1
InChIInChI=1S/C19H28N2O3/c1-20-15-5-4-6-16(12-15)21-8-7-13-9-17(23-2)18(24-3)10-14(13)11-19(21)22/h9-10,15-16,20H,4-8,11-12H2,1-3H3
InChIKeyZTOWQSIEVRXVNX-UHFFFAOYSA-N
XLogP2.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 70807055
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 50902958
1-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azepan-2-one
CID 67904387
6,7-dimethoxy-2-[(1R,3S)-3-methylcyclohexyl]-3,4-dihydro-1H-isoquinoline
CID 7445947
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
7-methoxy-3,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 22400696
8,9,10-trimethoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 101480602
1-cyclopentyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 55359834
8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 143662042
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13029673

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one (CID 123475473) is 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one is CNC1CCCC(N2CCc3cc(OC)c(OC)cc3CC2=O)C1.
What is the InChIKey of 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is ZTOWQSIEVRXVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20-15-5-4-6-16(12-15)21-8-7-13-9-17(23-2)18(24-3)10-14(13)11-19(21)22/h9-10,15-16,20H,4-8,11-12H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one?
7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 332.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 123475473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).