3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole

C17H12ClN7O — CID 10316796

IUPAC3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
SMILESClc1cccc2c1-c1ncnn1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C17H12ClN7O/c18-10-2-1-3-11-13(10)16-19-7-21-25(16)6-12-14(20-8-24(11)12)15-22-17(26-23-15)9-4-5-9/h1-3,7-9H,4-6H2
InChIKeyQVHRQISLWNDFBB-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.07
Rot. Bonds2

About 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole

3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 10316796) has the molecular formula C17H12ClN7O and a molecular weight of 365.78 g/mol. Its IUPAC name is 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID10316796
Molecular FormulaC17H12ClN7O
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
SMILESClc1cccc2c1-c1ncnn1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C17H12ClN7O/c18-10-2-1-3-11-13(10)16-19-7-21-25(16)6-12-14(20-8-24(11)12)15-22-17(26-23-15)9-4-5-9/h1-3,7-9H,4-6H2
InChIKeyQVHRQISLWNDFBB-UHFFFAOYSA-N
XLogP3.07
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole (CID 10316796) is 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole is Clc1cccc2c1-c1ncnn1Cc1c(-c3noc(C4CC4)n3)ncn1-2.
What is the InChIKey of 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is QVHRQISLWNDFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O/c18-10-2-1-3-11-13(10)16-19-7-21-25(16)6-12-14(20-8-24(11)12)15-22-17(26-23-15)9-4-5-9/h1-3,7-9H,4-6H2.
What are the key properties of 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole?
3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 365.78 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 10316796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).