ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate

C16H17NO4 — CID 11266176

IUPACethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
SMILESCCOC(=O)C1=Cc2cc3c(cc2C(CC)=NC1)OCO3
InChIInChI=1S/C16H17NO4/c1-3-13-12-7-15-14(20-9-21-15)6-10(12)5-11(8-17-13)16(18)19-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyVSAILBSCEWSHTE-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.57
Rot. Bonds3

About ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate

ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate (PubChem CID 11266176) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
PubChem CID11266176
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Nameethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
SMILESCCOC(=O)C1=Cc2cc3c(cc2C(CC)=NC1)OCO3
InChIInChI=1S/C16H17NO4/c1-3-13-12-7-15-14(20-9-21-15)6-10(12)5-11(8-17-13)16(18)19-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyVSAILBSCEWSHTE-UHFFFAOYSA-N
XLogP2.57
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-pentan-3-ylidenepenta-2,4-dienamide
CID 45482111
4-(1,3-benzodioxol-5-ylmethylene)-2-(2-methylphenyl)-1,3-oxazol-5(4H)-one
CID 1722417
3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11-trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246288
3-Aza-2-ethyl-5-methoxycarbonyl-9,10-methylenedioxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246290
ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11311841
methyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11448310
methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 11449074
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320
ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
CID 134997476
methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 134997477
Methyl 1-tert-butylimino-5,6-dimethoxyindene-2-carboxylate
CID 135002277

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The IUPAC name of ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate (CID 11266176) is ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The canonical SMILES for ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate is CCOC(=O)C1=Cc2cc3c(cc2C(CC)=NC1)OCO3.
What is the InChIKey of ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The InChIKey is VSAILBSCEWSHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-13-12-7-15-14(20-9-21-15)6-10(12)5-11(8-17-13)16(18)19-4-2/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate is sourced from PubChem (CID 11266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).