1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one

C21H18ClN7O2 — CID 170951365

IUPAC1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(CN4CCCC4=O)n3)c1C2
InChIInChI=1S/C21H18ClN7O2/c1-27-9-12-7-16-20(21-24-17(31-26-21)10-28-6-2-3-18(28)30)23-11-29(16)15-5-4-13(22)8-14(15)19(12)25-27/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyZWUVTXMZQPBICJ-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.00
Rot. Bonds3

About 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one

1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 170951365) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID170951365
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(CN4CCCC4=O)n3)c1C2
InChIInChI=1S/C21H18ClN7O2/c1-27-9-12-7-16-20(21-24-17(31-26-21)10-28-6-2-3-18(28)30)23-11-29(16)15-5-4-13(22)8-14(15)19(12)25-27/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyZWUVTXMZQPBICJ-UHFFFAOYSA-N
XLogP3.00
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-(methoxymethyl)-3-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazole
CID 169216493
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
4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
CID 170951373
6-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-2,7-dioxa-5-azaspiro[3.4]oct-5-ene
CID 169216435
7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
CID 22914251
1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 71823752
5-(15-chloro-10-propan-2-yl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-3-one
CID 170951301
3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole
CID 14590490
8-fluoro-3-[5-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 22914586
5-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-(4-methyloxan-4-yl)-1,2,4-oxadiazole
CID 170951543
3-[15-methoxy-10-[2-(trifluoromethoxy)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-(oxan-4-yl)-1,2,4-oxadiazole
CID 170951542
3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-methyl-1,2,4-oxadiazole
CID 14590489

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one (CID 170951365) is 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one is Cn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3noc(CN4CCCC4=O)n3)c1C2.
What is the InChIKey of 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZWUVTXMZQPBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-27-9-12-7-16-20(21-24-17(31-26-21)10-28-6-2-3-18(28)30)23-11-29(16)15-5-4-13(22)8-14(15)19(12)25-27/h4-5,8-9,11H,2-3,6-7,10H2,1H3.
What are the key properties of 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 435.88 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170951365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).