1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

C21H20ClIN2O — CID 18715383

IUPAC1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIInChI=1S/C21H20ClIN2O/c1-13(26)25-8-6-14(7-9-25)20-19-5-4-17(22)10-15(19)2-3-16-11-18(23)12-24-21(16)20/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyNUVLXRSMEGJXEF-UHFFFAOYSA-N
MW478.76 g/mol
LogP4.88
Rot. Bonds

About 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 18715383) has the molecular formula C21H20ClIN2O and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID18715383
Molecular FormulaC21H20ClIN2O
Molecular Weight478.76 g/mol
Exact Mass478.03
IUPAC Name1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1
InChIInChI=1S/C21H20ClIN2O/c1-13(26)25-8-6-14(7-9-25)20-19-5-4-17(22)10-15(19)2-3-16-11-18(23)12-24-21(16)20/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyNUVLXRSMEGJXEF-UHFFFAOYSA-N
XLogP4.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Related Compounds

ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 10739603
ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 11795294
methyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 59047092
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
CID 20659958
13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 159209088
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
CID 170854722
1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;13-chloro-6-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 91004561
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565
CID 89157201
CID 89157201
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
CID 18715414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 18715383) is 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(I)cnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is NUVLXRSMEGJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIN2O/c1-13(26)25-8-6-14(7-9-25)20-19-5-4-17(22)10-15(19)2-3-16-11-18(23)12-24-21(16)20/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 478.76 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-6-iodo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 18715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).