(5R,6R)-17-chloro-5-pyridin-2-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 10090206

IUPAC(5R,6R)-17-chloro-5-pyridin-2-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=C1O[C@@H](c2ccccn2)[C@H]2c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H13ClN2O3/c21-12-8-9-17-15(11-12)23-18(13-5-1-2-7-16(13)25-17)19(26-20(23)24)14-6-3-4-10-22-14/h1-11,18-19H/t18-,19+/m1/s1
InChIKeyZRZIXMQKPOGDOG-MOPGFXCFSA-N
MW364.79 g/mol
LogP5.28
Rot. Bonds1

About (5R,6R)-17-chloro-5-pyridin-2-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

(5R,6R)-17-chloro-5-pyridin-2-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 10090206) has the molecular formula C20H13ClN2O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is (5R,6R)-17-chloro-5-pyridin-2-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 Name(5R,6R)-17-chloro-5-pyridin-2-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 CID10090206
Molecular FormulaC20H13ClN2O3
Molecular Weight364.79 g/mol
Exact Mass364.06
IUPAC Name(5R,6R)-17-chloro-5-pyridin-2-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=C1O[C@@H](c2ccccn2)[C@H]2c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H13ClN2O3/c21-12-8-9-17-15(11-12)23-18(13-5-1-2-7-16(13)25-17)19(26-20(23)24)14-6-3-4-10-22-14/h1-11,18-19H/t18-,19+/m1/s1
InChIKeyZRZIXMQKPOGDOG-MOPGFXCFSA-N
XLogP5.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,6R)-17-chloro-5-pyridin-2-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 (5R,6R)-17-chloro-5-pyridin-2-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 (5R,6R)-17-chloro-5-pyridin-2-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 10090206) is (5R,6R)-17-chloro-5-pyridin-2-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 (5R,6R)-17-chloro-5-pyridin-2-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 (5R,6R)-17-chloro-5-pyridin-2-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=C1O[C@@H](c2ccccn2)[C@H]2c3ccccc3Oc3ccc(Cl)cc3N12.
What is the InChIKey of (5R,6R)-17-chloro-5-pyridin-2-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 ZRZIXMQKPOGDOG-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H13ClN2O3/c21-12-8-9-17-15(11-12)23-18(13-5-1-2-7-16(13)25-17)19(26-20(23)24)14-6-3-4-10-22-14/h1-11,18-19H/t18-,19+/m1/s1.
What are the key properties of (5R,6R)-17-chloro-5-pyridin-2-yl-4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
(5R,6R)-17-chloro-5-pyridin-2-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 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-17-chloro-5-pyridin-2-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 10090206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).