N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide

C22H19ClN2O2 — CID 3473727

IUPACN-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
SMILESO=C(C=Cc1cc2cccc3c2n(c1=O)CCC3)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O2/c23-19-9-6-15(7-10-19)14-24-20(26)11-8-18-13-17-4-1-3-16-5-2-12-25(21(16)17)22(18)27/h1,3-4,6-11,13H,2,5,12,14H2,(H,24,26)
InChIKeyKTJMQIGLYBPCGZ-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.93
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide

N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide (PubChem CID 3473727) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
PubChem CID3473727
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
SMILESO=C(C=Cc1cc2cccc3c2n(c1=O)CCC3)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O2/c23-19-9-6-15(7-10-19)14-24-20(26)11-8-18-13-17-4-1-3-16-5-2-12-25(21(16)17)22(18)27/h1,3-4,6-11,13H,2,5,12,14H2,(H,24,26)
InChIKeyKTJMQIGLYBPCGZ-UHFFFAOYSA-N
XLogP3.93
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide 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-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 70046129
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
(2R)-2-amino-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoic acid
CID 125361978
N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 139762296
(E)-N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 779270
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 3291916

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide (CID 3473727) is N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide is O=C(C=Cc1cc2cccc3c2n(c1=O)CCC3)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The InChIKey is KTJMQIGLYBPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-19-9-6-15(7-10-19)14-24-20(26)11-8-18-13-17-4-1-3-16-5-2-12-25(21(16)17)22(18)27/h1,3-4,6-11,13H,2,5,12,14H2,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide has a molecular weight of 378.86 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide is sourced from PubChem (CID 3473727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).