tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate

C21H30N2O3 — CID 58494763

IUPACtert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCN1C(=O)CCc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O3/c1-5-10-23-18-14-16-9-12-22(20(25)26-21(2,3)4)11-8-15(16)13-17(18)6-7-19(23)24/h13-14H,5-12H2,1-4H3
InChIKeyRBCDSNKMCZPNKY-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58494763) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58494763
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCN1C(=O)CCc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O3/c1-5-10-23-18-14-16-9-12-22(20(25)26-21(2,3)4)11-8-15(16)13-17(18)6-7-19(23)24/h13-14H,5-12H2,1-4H3
InChIKeyRBCDSNKMCZPNKY-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-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

tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495179
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 88906945
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494908
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
3,3-dimethyl-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)butanamide
CID 16926796
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2,2-dimethyl-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)propanamide
CID 16926756
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate (CID 58494763) is tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate is CCCN1C(=O)CCc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is RBCDSNKMCZPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-10-23-18-14-16-9-12-22(20(25)26-21(2,3)4)11-8-15(16)13-17(18)6-7-19(23)24/h13-14H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58494763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).