17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

C20H13ClN2O3 — CID 67778668

IUPAC17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESO=C1OCC2(c3ccncc3)c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H13ClN2O3/c21-14-5-6-18-16(11-14)23-19(24)25-12-20(23,13-7-9-22-10-8-13)15-3-1-2-4-17(15)26-18/h1-11H,12H2
InChIKeyKEIKGNNVAXEHSG-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.74
Rot. Bonds1

About 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (PubChem CID 67778668) has the molecular formula C20H13ClN2O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.

Molecular Properties

Compound Name17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
PubChem CID67778668
Molecular FormulaC20H13ClN2O3
Molecular Weight364.79 g/mol
Exact Mass364.06
IUPAC Name17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESO=C1OCC2(c3ccncc3)c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H13ClN2O3/c21-14-5-6-18-16(11-14)23-19(24)25-12-20(23,13-7-9-22-10-8-13)15-3-1-2-4-17(15)26-18/h1-11H,12H2
InChIKeyKEIKGNNVAXEHSG-UHFFFAOYSA-N
XLogP4.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The IUPAC name of 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (CID 67778668) is 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.
What is the SMILES notation for 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The canonical SMILES for 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is O=C1OCC2(c3ccncc3)c3ccccc3Oc3ccc(Cl)cc3N12.
What is the InChIKey of 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The InChIKey is KEIKGNNVAXEHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3/c21-14-5-6-18-16(11-14)23-19(24)25-12-20(23,13-7-9-22-10-8-13)15-3-1-2-4-17(15)26-18/h1-11H,12H2.
What are the key properties of 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one has a molecular weight of 364.79 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-6-pyridin-4-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is sourced from PubChem (CID 67778668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).