8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

C20H17ClN2O3 — CID 4973221

IUPAC8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(Cc1cccnc1)C3
InChIInChI=1S/C20H17ClN2O3/c21-17-7-15-13-4-1-5-14(13)20(24)26-18(15)16-10-23(11-25-19(16)17)9-12-3-2-6-22-8-12/h2-3,6-8H,1,4-5,9-11H2
InChIKeyILWNGRBDHNYXNQ-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.68
Rot. Bonds2

About 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (PubChem CID 4973221) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.

Molecular Properties

Compound Name8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
PubChem CID4973221
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(Cc1cccnc1)C3
InChIInChI=1S/C20H17ClN2O3/c21-17-7-15-13-4-1-5-14(13)20(24)26-18(15)16-10-23(11-25-19(16)17)9-12-3-2-6-22-8-12/h2-3,6-8H,1,4-5,9-11H2
InChIKeyILWNGRBDHNYXNQ-UHFFFAOYSA-N
XLogP3.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The IUPAC name of 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (CID 4973221) is 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.
What is the SMILES notation for 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The canonical SMILES for 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(Cc1cccnc1)C3.
What is the InChIKey of 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The InChIKey is ILWNGRBDHNYXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-17-7-15-13-4-1-5-14(13)20(24)26-18(15)16-10-23(11-25-19(16)17)9-12-3-2-6-22-8-12/h2-3,6-8H,1,4-5,9-11H2.
What are the key properties of 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one has a molecular weight of 368.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is sourced from PubChem (CID 4973221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).