3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole

C21H21ClN6O2 — CID 169216354

IUPAC3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
SMILESCCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(C(C)(C)OC)n3)c1C2
InChIInChI=1S/C21H21ClN6O2/c1-5-27-10-12-8-16-18(19-24-20(30-26-19)21(2,3)29-4)23-11-28(16)15-7-6-13(22)9-14(15)17(12)25-27/h6-7,9-11H,5,8H2,1-4H3
InChIKeyCATWYWPDDGWLMR-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.24
Rot. Bonds4

About 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole

3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole (PubChem CID 169216354) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
PubChem CID169216354
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
SMILESCCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(C(C)(C)OC)n3)c1C2
InChIInChI=1S/C21H21ClN6O2/c1-5-27-10-12-8-16-18(19-24-20(30-26-19)21(2,3)29-4)23-11-28(16)15-7-6-13(22)9-14(15)17(12)25-27/h6-7,9-11H,5,8H2,1-4H3
InChIKeyCATWYWPDDGWLMR-UHFFFAOYSA-N
XLogP4.24
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole (CID 169216354) is 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole is CCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(C(C)(C)OC)n3)c1C2.
What is the InChIKey of 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is CATWYWPDDGWLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-5-27-10-12-8-16-18(19-24-20(30-26-19)21(2,3)29-4)23-11-28(16)15-7-6-13(22)9-14(15)17(12)25-27/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 424.89 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 169216354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).