13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane

C22H30ClN — CID 142072287

IUPAC13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
SMILESC.CCCC(CCC)C1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C21H26ClN.CH4/c1-3-6-15(7-4-2)20-19-12-11-18(22)14-17(19)10-9-16-8-5-13-23-21(16)20;/h5,8,11-15,20H,3-4,6-7,9-10H2,1-2H3;1H4
InChIKeyWZGDSTLUQQSDHP-UHFFFAOYSA-N
MW343.94 g/mol
LogP6.82
Rot. Bonds5

About 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane

13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane (PubChem CID 142072287) has the molecular formula C22H30ClN and a molecular weight of 343.94 g/mol. Its IUPAC name is 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane.

Molecular Properties

Compound Name13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
PubChem CID142072287
Molecular FormulaC22H30ClN
Molecular Weight343.94 g/mol
Exact Mass343.21
IUPAC Name13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
SMILESC.CCCC(CCC)C1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C21H26ClN.CH4/c1-3-6-15(7-4-2)20-19-12-11-18(22)14-17(19)10-9-16-8-5-13-23-21(16)20;/h5,8,11-15,20H,3-4,6-7,9-10H2,1-2H3;1H4
InChIKeyWZGDSTLUQQSDHP-UHFFFAOYSA-N
XLogP6.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane with MolForge

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Related Compounds

13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
CID 10490611
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158900715
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14340294
1-[4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
CID 59880675
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
CID 18713261
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
CID 59880888
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide
CID 10766334
1-(3-chlorophenyl)-N-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)methanamine
CID 79748499
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)butan-1-amine
CID 79748418
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 18712876

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?
The IUPAC name of 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane (CID 142072287) is 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane.
What is the SMILES notation for 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?
The canonical SMILES for 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane is C.CCCC(CCC)C1c2ccc(Cl)cc2CCc2cccnc21.
What is the InChIKey of 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?
The InChIKey is WZGDSTLUQQSDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN.CH4/c1-3-6-15(7-4-2)20-19-12-11-18(22)14-17(19)10-9-16-8-5-13-23-21(16)20;/h5,8,11-15,20H,3-4,6-7,9-10H2,1-2H3;1H4.
What are the key properties of 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane?
13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane has a molecular weight of 343.94 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-heptan-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane is sourced from PubChem (CID 142072287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).