13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C16H14ClN — CID 142278223

IUPAC13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCCC1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN/c1-2-11-8-13-4-3-7-18-16(13)9-12-5-6-14(17)10-15(11)12/h3-8,10H,2,9H2,1H3
InChIKeyZAFQOFBHNCDISH-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.59
Rot. Bonds1

About 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 142278223) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID142278223
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCCC1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN/c1-2-11-8-13-4-3-7-18-16(13)9-12-5-6-14(17)10-15(11)12/h3-8,10H,2,9H2,1H3
InChIKeyZAFQOFBHNCDISH-UHFFFAOYSA-N
XLogP4.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142277815
13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane
CID 142177552
1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
CID 142277724
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide
CID 142277705
[4-[13-chloro-10-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-(10-ethyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid
CID 91004818
acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
CID 142278195
(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
CID 162578882
tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142278088
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
CID 143605374
acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine
CID 142277881
6-chloro-4-ethyl-2H-thiochromene
CID 142267841
N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
CID 142277988

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 142278223) is 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CCC1=Cc2cccnc2Cc2ccc(Cl)cc21.
What is the InChIKey of 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ZAFQOFBHNCDISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-2-11-8-13-4-3-7-18-16(13)9-12-5-6-14(17)10-15(11)12/h3-8,10H,2,9H2,1H3.
What are the key properties of 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 255.75 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 142278223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).