tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C24H31N3O4 — CID 91542079

IUPACtert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OC3=CC=C(N4CCCC4=O)CN3)cc2CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)26-13-10-17-6-8-20(15-18(17)11-14-26)30-21-9-7-19(16-25-21)27-12-4-5-22(27)28/h6-9,15,25H,4-5,10-14,16H2,1-3H3
InChIKeyFMLGXLZWSKKWNV-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 91542079) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID91542079
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OC3=CC=C(N4CCCC4=O)CN3)cc2CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)26-13-10-17-6-8-20(15-18(17)11-14-26)30-21-9-7-19(16-25-21)27-12-4-5-22(27)28/h6-9,15,25H,4-5,10-14,16H2,1-3H3
InChIKeyFMLGXLZWSKKWNV-UHFFFAOYSA-N
XLogP3.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 57440311
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 91542079) is tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OC3=CC=C(N4CCCC4=O)CN3)cc2CC1.
What is the InChIKey of tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is FMLGXLZWSKKWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)26-13-10-17-6-8-20(15-18(17)11-14-26)30-21-9-7-19(16-25-21)27-12-4-5-22(27)28/h6-9,15,25H,4-5,10-14,16H2,1-3H3.
What are the key properties of tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 91542079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).