1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one

C21H20ClNO — CID 21480622

IUPAC1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one
SMILESO=C1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20ClNO/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-23-9-7-15(24)8-10-23/h1-6,11,18H,7-10,12-13H2
InChIKeyZYQXCABXUIQFRV-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.14
Rot. Bonds2

About 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one

1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one (PubChem CID 21480622) has the molecular formula C21H20ClNO and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one
PubChem CID21480622
Molecular FormulaC21H20ClNO
Molecular Weight337.85 g/mol
Exact Mass337.12
IUPAC Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one
SMILESO=C1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20ClNO/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-23-9-7-15(24)8-10-23/h1-6,11,18H,7-10,12-13H2
InChIKeyZYQXCABXUIQFRV-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one (CID 21480622) is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one is O=C1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one?
The InChIKey is ZYQXCABXUIQFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-23-9-7-15(24)8-10-23/h1-6,11,18H,7-10,12-13H2.
What are the key properties of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one?
1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one has a molecular weight of 337.85 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-one is sourced from PubChem (CID 21480622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).