1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine

C20H21ClN2O — CID 123849705

IUPAC1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine
SMILESClc1ccc(-n2cc(C3CCOCC3)/c3c2=CCCC=C/N=3)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-5-7-17(8-6-16)23-14-18(15-9-12-24-13-10-15)20-19(23)4-2-1-3-11-22-20/h3-8,11,14-15H,1-2,9-10,12-13H2/b11-3?,19-4?,22-20-
InChIKeyOZUPUDWOACGASN-KWYQOYIKSA-N
MW340.85 g/mol
LogP3.73
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine

1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine (PubChem CID 123849705) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine
PubChem CID123849705
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine
SMILESClc1ccc(-n2cc(C3CCOCC3)/c3c2=CCCC=C/N=3)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-5-7-17(8-6-16)23-14-18(15-9-12-24-13-10-15)20-19(23)4-2-1-3-11-22-20/h3-8,11,14-15H,1-2,9-10,12-13H2/b11-3?,19-4?,22-20-
InChIKeyOZUPUDWOACGASN-KWYQOYIKSA-N
XLogP3.73
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine 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

(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905339
1-(4-Chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123923174
1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
CID 147321759
(2E)-1-(4-chlorophenyl)-N-ethenyl-2-ethylidene-4-(oxan-4-yl)pyrrol-3-imine
CID 68243925
(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-3-(oxan-4-yl)-4-prop-2-enylidenepyrazole
CID 88905514
2-(4-Chlorophenyl)-5-(oxan-4-yl)-3,4-dihydropyrazole
CID 117748613
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole
CID 123336149
1-(4-Chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine
CID 123363999
1-(4-Chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123808415
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
CID 123973368
(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
CID 129237821

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine?
The IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine (CID 123849705) is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine?
The canonical SMILES for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine is Clc1ccc(-n2cc(C3CCOCC3)/c3c2=CCCC=C/N=3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine?
The InChIKey is OZUPUDWOACGASN-KWYQOYIKSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-16-5-7-17(8-6-16)23-14-18(15-9-12-24-13-10-15)20-19(23)4-2-1-3-11-22-20/h3-8,11,14-15H,1-2,9-10,12-13H2/b11-3?,19-4?,22-20-.
What are the key properties of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine?
1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine has a molecular weight of 340.85 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine is sourced from PubChem (CID 123849705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).