6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile

C20H18N2O4 — CID 101484956

IUPAC6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1ccc(C2Cc3cc4c(cc3C=CN2)OCO4)c(C#N)c1OC
InChIInChI=1S/C20H18N2O4/c1-23-17-4-3-14(15(10-21)20(17)24-2)16-7-13-9-19-18(25-11-26-19)8-12(13)5-6-22-16/h3-6,8-9,16,22H,7,11H2,1-2H3
InChIKeyKKLVCCAIGHHDGK-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.16
Rot. Bonds3

About 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile

6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile (PubChem CID 101484956) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile
PubChem CID101484956
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1ccc(C2Cc3cc4c(cc3C=CN2)OCO4)c(C#N)c1OC
InChIInChI=1S/C20H18N2O4/c1-23-17-4-3-14(15(10-21)20(17)24-2)16-7-13-9-19-18(25-11-26-19)8-12(13)5-6-22-16/h3-6,8-9,16,22H,7,11H2,1-2H3
InChIKeyKKLVCCAIGHHDGK-UHFFFAOYSA-N
XLogP3.16
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile with MolForge

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Related Compounds

(1S,12S)-14,15-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 11653279
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
(S)-[(5R)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-(4-methoxyphenyl)methanol
CID 162936326
(9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,11,13,15-heptaene
CID 171344737
(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
CID 10663818
CID 91805446
CID 91805446
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
CID 52916227

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile (CID 101484956) is 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile is COc1ccc(C2Cc3cc4c(cc3C=CN2)OCO4)c(C#N)c1OC.
What is the InChIKey of 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile?
The InChIKey is KKLVCCAIGHHDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-23-17-4-3-14(15(10-21)20(17)24-2)16-7-13-9-19-18(25-11-26-19)8-12(13)5-6-22-16/h3-6,8-9,16,22H,7,11H2,1-2H3.
What are the key properties of 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile?
6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-yl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 101484956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).