ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H21NO3 — CID 58494890

IUPACethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(CC(C)=O)cc2CC1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)17-8-6-14-5-4-13(10-12(2)18)11-15(14)7-9-17/h4-5,11H,3,6-10H2,1-2H3
InChIKeyLSWGBZNQEJDWPO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.38
Rot. Bonds3

About ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58494890) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58494890
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(CC(C)=O)cc2CC1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)17-8-6-14-5-4-13(10-12(2)18)11-15(14)7-9-17/h4-5,11H,3,6-10H2,1-2H3
InChIKeyLSWGBZNQEJDWPO-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490
1-(1-ethyl-2,3-dihydroindol-6-yl)propan-2-one
CID 115105745
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
ethyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 23394084
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 26945549
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58494890) is ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)N1CCc2ccc(CC(C)=O)cc2CC1.
What is the InChIKey of ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is LSWGBZNQEJDWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-20-16(19)17-8-6-14-5-4-13(10-12(2)18)11-15(14)7-9-17/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58494890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).