(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine

C20H23NO2 — CID 102295748

IUPAC(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine
SMILESCOc1ccc2c(c1OC)CN(C)CCc1ccccc1/C=C/2
InChIInChI=1S/C20H23NO2/c1-21-13-12-16-7-5-4-6-15(16)8-9-17-10-11-19(22-2)20(23-3)18(17)14-21/h4-11H,12-14H2,1-3H3/b9-8+
InChIKeyIGCYVCHSKQRBFM-CMDGGOBGSA-N
MW309.41 g/mol
LogP3.86
Rot. Bonds2

About (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine

(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine (PubChem CID 102295748) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine.

Molecular Properties

Compound Name(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine
PubChem CID102295748
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine
SMILESCOc1ccc2c(c1OC)CN(C)CCc1ccccc1/C=C/2
InChIInChI=1S/C20H23NO2/c1-21-13-12-16-7-5-4-6-15(16)8-9-17-10-11-19(22-2)20(23-3)18(17)14-21/h4-11H,12-14H2,1-3H3/b9-8+
InChIKeyIGCYVCHSKQRBFM-CMDGGOBGSA-N
XLogP3.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 84664224
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
5-methoxy-9-methyl-4-phenyl-9-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
CID 162400005
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126204409
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
17,18-dimethoxy-11-methyl-11-azatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaene
CID 46217704
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
3-(2-bromo-3,4-dimethoxyphenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535708

Frequently Asked Questions

What is the IUPAC name of (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine?
The IUPAC name of (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine (CID 102295748) is (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine.
What is the SMILES notation for (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine?
The canonical SMILES for (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine is COc1ccc2c(c1OC)CN(C)CCc1ccccc1/C=C/2.
What is the InChIKey of (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine?
The InChIKey is IGCYVCHSKQRBFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-13-12-16-7-5-4-6-15(16)8-9-17-10-11-19(22-2)20(23-3)18(17)14-21/h4-11H,12-14H2,1-3H3/b9-8+.
What are the key properties of (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine?
(13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine has a molecular weight of 309.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-3,4-dimethoxy-6-methyl-7,8-dihydro-5H-benzo[e][2]benzazecine is sourced from PubChem (CID 102295748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).