1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one

C21H19Cl2NO — CID 21480680

IUPAC1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one
SMILESO=C1CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H19Cl2NO/c22-13-1-3-16-18-11-21(19(16)9-13,12-24-7-5-15(25)6-8-24)20-10-14(23)2-4-17(18)20/h1-4,9-10,18H,5-8,11-12H2
InChIKeyFKWDFNDHLJUFSE-UHFFFAOYSA-N
MW372.30 g/mol
LogP4.79
Rot. Bonds2

About 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one

1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one (PubChem CID 21480680) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one
PubChem CID21480680
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Name1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one
SMILESO=C1CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H19Cl2NO/c22-13-1-3-16-18-11-21(19(16)9-13,12-24-7-5-15(25)6-8-24)20-10-14(23)2-4-17(18)20/h1-4,9-10,18H,5-8,11-12H2
InChIKeyFKWDFNDHLJUFSE-UHFFFAOYSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one (CID 21480680) is 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one is O=C1CCN(CC23CC(c4ccc(Cl)cc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one?
The InChIKey is FKWDFNDHLJUFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c22-13-1-3-16-18-11-21(19(16)9-13,12-24-7-5-15(25)6-8-24)20-10-14(23)2-4-17(18)20/h1-4,9-10,18H,5-8,11-12H2.
What are the key properties of 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one?
1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one has a molecular weight of 372.30 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,12-dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)methyl]piperidin-4-one is sourced from PubChem (CID 21480680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).