3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one

C27H35N3O6 — CID 23324567

IUPAC3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc([N+](=O)[O-])c(OC)cc3CC1=O)CC2
InChIInChI=1S/C27H35N3O6/c1-28(22-7-6-18-14-25(35-3)26(36-4)16-20(18)12-22)9-5-10-29-11-8-19-13-23(30(32)33)24(34-2)15-21(19)17-27(29)31/h13-16,22H,5-12,17H2,1-4H3
InChIKeySTIOATQWXIOGOR-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.43
Rot. Bonds9

About 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one

3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 23324567) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID23324567
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc([N+](=O)[O-])c(OC)cc3CC1=O)CC2
InChIInChI=1S/C27H35N3O6/c1-28(22-7-6-18-14-25(35-3)26(36-4)16-20(18)12-22)9-5-10-29-11-8-19-13-23(30(32)33)24(34-2)15-21(19)17-27(29)31/h13-16,22H,5-12,17H2,1-4H3
InChIKeySTIOATQWXIOGOR-UHFFFAOYSA-N
XLogP3.43
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 23324585
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 13319943
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319944
3-[3-[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 76974404
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
7,8-dimethoxy-3-[1-[methyl(1,2,3,4-tetrahydronaphthalen-2-yl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 23324582

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one (CID 23324567) is 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(N(C)CCCN1CCc3cc([N+](=O)[O-])c(OC)cc3CC1=O)CC2.
What is the InChIKey of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is STIOATQWXIOGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-28(22-7-6-18-14-25(35-3)26(36-4)16-20(18)12-22)9-5-10-29-11-8-19-13-23(30(32)33)24(34-2)15-21(19)17-27(29)31/h13-16,22H,5-12,17H2,1-4H3.
What are the key properties of 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one?
3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 497.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 23324567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).