tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C17H23NO3 — CID 18173273

IUPACtert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H23NO3/c1-12(19)14-6-5-13-7-9-18(10-8-15(13)11-14)16(20)21-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyAWZZPACMXFVUMV-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 18173273) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID18173273
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H23NO3/c1-12(19)14-6-5-13-7-9-18(10-8-15(13)11-14)16(20)21-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyAWZZPACMXFVUMV-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 18173273) is tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is AWZZPACMXFVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(19)14-6-5-13-7-9-18(10-8-15(13)11-14)16(20)21-17(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 18173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).