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

C15H15NO4 — CID 5246290

IUPACmethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
SMILESCCC1=NCC(C(=O)OC)=Cc2cc3c(cc21)OCO3
InChIInChI=1S/C15H15NO4/c1-3-12-11-6-14-13(19-8-20-14)5-9(11)4-10(7-16-12)15(17)18-2/h4-6H,3,7-8H2,1-2H3
InChIKeyXHRXFLRZQNZVAM-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.18
Rot. Bonds2

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

methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate (PubChem CID 5246290) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
PubChem CID5246290
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
SMILESCCC1=NCC(C(=O)OC)=Cc2cc3c(cc21)OCO3
InChIInChI=1S/C15H15NO4/c1-3-12-11-6-14-13(19-8-20-14)5-9(11)4-10(7-16-12)15(17)18-2/h4-6H,3,7-8H2,1-2H3
InChIKeyXHRXFLRZQNZVAM-UHFFFAOYSA-N
XLogP2.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzo[1,3]dioxol-5-ylmethylene-3-methyl-4H-isoxazol-5-one
CID 12301241
4-(1,3-benzodioxol-5-ylmethylene)-3-methyl-5(4H)-isoxazolone
CID 5386665
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-pentan-3-ylidenepenta-2,4-dienamide
CID 45482111
methyl (E)-2-(azidomethyl)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 71452952
5-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 322385
4-(1,3-benzodioxol-5-ylmethylene)-2-(2-methylphenyl)-1,3-oxazol-5(4H)-one
CID 1722417
2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-7-methyliminocyclohepta-2,4-dien-1-one
CID 145924862
3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11-trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246288
ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
CID 11266176
ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11311841
methyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11448310
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The IUPAC name of methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate (CID 5246290) is methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate.
What is the SMILES notation for methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The canonical SMILES for methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate is CCC1=NCC(C(=O)OC)=Cc2cc3c(cc21)OCO3.
What is the InChIKey of methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
The InChIKey is XHRXFLRZQNZVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-12-11-6-14-13(19-8-20-14)5-9(11)4-10(7-16-12)15(17)18-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate?
methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate is sourced from PubChem (CID 5246290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).