7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

C27H32N2O6 — CID 54079753

IUPAC7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESO=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCOc2ccc4c(c2)OCO4)C1)OCO3
InChIInChI=1S/C27H32N2O6/c30-27-13-21-12-25-24(33-18-34-25)11-20(21)6-9-29(27)16-19-3-1-7-28(15-19)8-2-10-31-22-4-5-23-26(14-22)35-17-32-23/h4-5,11-12,14,19H,1-3,6-10,13,15-18H2
InChIKeyMMGFZSCJNFLEFF-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.25
Rot. Bonds7

About 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (PubChem CID 54079753) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.

Molecular Properties

Compound Name7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
PubChem CID54079753
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESO=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCOc2ccc4c(c2)OCO4)C1)OCO3
InChIInChI=1S/C27H32N2O6/c30-27-13-21-12-25-24(33-18-34-25)11-20(21)6-9-29(27)16-19-3-1-7-28(15-19)8-2-10-31-22-4-5-23-26(14-22)35-17-32-23/h4-5,11-12,14,19H,1-3,6-10,13,15-18H2
InChIKeyMMGFZSCJNFLEFF-UHFFFAOYSA-N
XLogP3.25
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one with MolForge

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Related Compounds

7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19803472
7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride
CID 19803471
7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19803897
7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19804095
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 139722039
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017
2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 73348098
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The IUPAC name of 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (CID 54079753) is 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.
What is the SMILES notation for 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The canonical SMILES for 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is O=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCOc2ccc4c(c2)OCO4)C1)OCO3.
What is the InChIKey of 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The InChIKey is MMGFZSCJNFLEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c30-27-13-21-12-25-24(33-18-34-25)11-20(21)6-9-29(27)16-19-3-1-7-28(15-19)8-2-10-31-22-4-5-23-26(14-22)35-17-32-23/h4-5,11-12,14,19H,1-3,6-10,13,15-18H2.
What are the key properties of 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one has a molecular weight of 480.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is sourced from PubChem (CID 54079753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).