6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H19ClN2O — CID 71521718

IUPAC6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIInChI=1S/C23H19ClN2O/c24-20-5-1-3-15(13-20)22(18-4-2-9-25-14-18)19-11-16-6-7-21(27)26-10-8-17(12-19)23(16)26/h1-5,9,11-14,22H,6-8,10H2
InChIKeyCSLHEZWDQXNXJA-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.75
Rot. Bonds3

About 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71521718) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71521718
Molecular FormulaC23H19ClN2O
Molecular Weight374.87 g/mol
Exact Mass374.12
IUPAC Name6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIInChI=1S/C23H19ClN2O/c24-20-5-1-3-15(13-20)22(18-4-2-9-25-14-18)19-11-16-6-7-21(27)26-10-8-17(12-19)23(16)26/h1-5,9,11-14,22H,6-8,10H2
InChIKeyCSLHEZWDQXNXJA-UHFFFAOYSA-N
XLogP4.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71521718) is 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3.
What is the InChIKey of 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is CSLHEZWDQXNXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O/c24-20-5-1-3-15(13-20)22(18-4-2-9-25-14-18)19-11-16-6-7-21(27)26-10-8-17(12-19)23(16)26/h1-5,9,11-14,22H,6-8,10H2.
What are the key properties of 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 374.87 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71521718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).