dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate

C21H21NO5 — CID 134837937

IUPACdimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate
SMILESC=CC(=O)N1CCC2C(=CCC(C(=O)OC)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-4-18(23)22-12-11-15-13(14-7-5-6-8-17(14)22)9-10-16(20(24)26-2)19(15)21(25)27-3/h4-9,15H,1,10-12H2,2-3H3
InChIKeyYDLMUEBJYFIBLY-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.66
Rot. Bonds3

About dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate

dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate (PubChem CID 134837937) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate
PubChem CID134837937
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namedimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate
SMILESC=CC(=O)N1CCC2C(=CCC(C(=O)OC)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-4-18(23)22-12-11-15-13(14-7-5-6-8-17(14)22)9-10-16(20(24)26-2)19(15)21(25)27-3/h4-9,15H,1,10-12H2,2-3H3
InChIKeyYDLMUEBJYFIBLY-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate with MolForge

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Related Compounds

methyl (Z)-2-[(3-fluoro-1-methyl-2-oxoindol-3-yl)methyl]-3-phenylprop-2-enoate
CID 138980178
Methyl 1-methyl-2-oxoquinoline-4-carboxylate
CID 10262794
3-Methyl-10-(2-oxo-1-prop-2-enylquinolin-3-yl)-6,7,8,10-tetrahydropyrano[4,3-b]chromene-1,9-dione
CID 76319973
3-Methyl-10-(6-methyl-2-oxo-1-prop-2-enylquinolin-3-yl)-6,7,8,10-tetrahydropyrano[4,3-b]chromene-1,9-dione
CID 76319974
3,7,7-trimethyl-10-(2-oxo-1-prop-2-enylquinolin-3-yl)-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione
CID 76327213
Methyl 4-(2,3-dihydro-1-benzazepine-1-carbonyl)cyclohexane-1-carboxylate
CID 121535942
(3R)-1-(t-butoxycarbonyl)-4-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylic acid methyl ester
CID 118432230
Methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate
CID 139936490
Ethyl 1-ethyl-2-oxoquinoline-4-carboxylate
CID 10105914
Hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
CID 10316298
Methyl 3-(1-acetyl-2,3-dihydroindol-3-yl)propanoate
CID 16726196
Ethyl 1-ethyl-6-methyl-2-oxoquinoline-4-carboxylate
CID 102007983

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate?
The IUPAC name of dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate (CID 134837937) is dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate.
What is the SMILES notation for dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate?
The canonical SMILES for dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate is C=CC(=O)N1CCC2C(=CCC(C(=O)OC)=C2C(=O)OC)c2ccccc21.
What is the InChIKey of dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate?
The InChIKey is YDLMUEBJYFIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-18(23)22-12-11-15-13(14-7-5-6-8-17(14)22)9-10-16(20(24)26-2)19(15)21(25)27-3/h4-9,15H,1,10-12H2,2-3H3.
What are the key properties of dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate?
dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-prop-2-enoyl-6,7,7a,10-tetrahydrobenzo[d][1]benzazepine-8,9-dicarboxylate is sourced from PubChem (CID 134837937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).