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

C26H35N3O5 — CID 70807055

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(NNC2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C26H35N3O5/c1-31-22-9-8-20(16-25(22)34-4)28-27-19-6-5-7-21(15-19)29-11-10-17-12-23(32-2)24(33-3)13-18(17)14-26(29)30/h8-9,12-13,16,19,21,27-28H,5-7,10-11,14-15H2,1-4H3
InChIKeyCRSQISRIKGFNLQ-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.58
Rot. Bonds8

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

3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 70807055) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID70807055
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(NNC2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C26H35N3O5/c1-31-22-9-8-20(16-25(22)34-4)28-27-19-6-5-7-21(15-19)29-11-10-17-12-23(32-2)24(33-3)13-18(17)14-26(29)30/h8-9,12-13,16,19,21,27-28H,5-7,10-11,14-15H2,1-4H3
InChIKeyCRSQISRIKGFNLQ-UHFFFAOYSA-N
XLogP3.58
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-3-[3-(methylamino)cyclohexyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 123475473
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
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595
7-methoxy-3,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 22400696
N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087618
8,9,10-trimethoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 101480602
N-cyclopentyl-N'-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679550
(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
CID 97194298

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 70807055) is 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1ccc(NNC2CCCC(N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is CRSQISRIKGFNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-31-22-9-8-20(16-25(22)34-4)28-27-19-6-5-7-21(15-19)29-11-10-17-12-23(32-2)24(33-3)13-18(17)14-26(29)30/h8-9,12-13,16,19,21,27-28H,5-7,10-11,14-15H2,1-4H3.
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 469.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)hydrazinyl]cyclohexyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 70807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).