tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate

C16H20N2O3 — CID 74064057

IUPACtert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-14(20)8-7-11-9-12-5-4-6-13(19)18-15(12)17-10-11/h7-10H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyUVOFCRHZUJNITM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate

tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate (PubChem CID 74064057) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
PubChem CID74064057
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-14(20)8-7-11-9-12-5-4-6-13(19)18-15(12)17-10-11/h7-10H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyUVOFCRHZUJNITM-UHFFFAOYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate 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

6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 146571804
(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
CID 10377212
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
CID 144568182
(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 159439532
tert-butyl 3-(8-oxo-3,5,9,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),4,6,11,13-pentaen-13-yl)prop-2-enoate
CID 123873958
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 75201981
tert-butyl 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate
CID 123418651
3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 142820616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate (CID 74064057) is tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cnc2c(c1)CCCC(=O)N2.
What is the InChIKey of tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The InChIKey is UVOFCRHZUJNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-14(20)8-7-11-9-12-5-4-6-13(19)18-15(12)17-10-11/h7-10H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate is sourced from PubChem (CID 74064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).