3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate

C30H41N3O4 — CID 67918128

IUPAC3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCc3c[nH]c4ccccc34)C1)CC2.O
InChIInChI=1S/C30H39N3O3.H2O/c1-35-28-16-23-12-15-33(30(34)18-25(23)17-29(28)36-2)21-22-8-5-6-13-32(20-22)14-7-9-24-19-31-27-11-4-3-10-26(24)27;/h3-4,10-11,16-17,19,22,31H,5-9,12-15,18,20-21H2,1-2H3;1H2
InChIKeyAXRWRPUMTUHSHF-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.02
Rot. Bonds8

About 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate

3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate (PubChem CID 67918128) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate.

Molecular Properties

Compound Name3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
PubChem CID67918128
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCc3c[nH]c4ccccc34)C1)CC2.O
InChIInChI=1S/C30H39N3O3.H2O/c1-35-28-16-23-12-15-33(30(34)18-25(23)17-29(28)36-2)21-22-8-5-6-13-32(20-22)14-7-9-24-19-31-27-11-4-3-10-26(24)27;/h3-4,10-11,16-17,19,22,31H,5-9,12-15,18,20-21H2,1-2H3;1H2
InChIKeyAXRWRPUMTUHSHF-UHFFFAOYSA-N
XLogP4.02
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate with MolForge

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Related Compounds

3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 19804129
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
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
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
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-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 67918694
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
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 19803968
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate?
The IUPAC name of 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) is 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate.
What is the SMILES notation for 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate?
The canonical SMILES for 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate is COc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCc3c[nH]c4ccccc34)C1)CC2.O.
What is the InChIKey of 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate?
The InChIKey is AXRWRPUMTUHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3.H2O/c1-35-28-16-23-12-15-33(30(34)18-25(23)17-29(28)36-2)21-22-8-5-6-13-32(20-22)14-7-9-24-19-31-27-11-4-3-10-26(24)27;/h3-4,10-11,16-17,19,22,31H,5-9,12-15,18,20-21H2,1-2H3;1H2.
What are the key properties of 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate?
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate has a molecular weight of 507.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate is sourced from PubChem (CID 67918128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).