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

C18H15ClN6O2 — CID 170951301

IUPAC5-(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
SMILESCC(C)n1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(=O)[nH]o3)c1C2
InChIInChI=1S/C18H15ClN6O2/c1-9(2)25-7-10-5-14-16(17-21-18(26)23-27-17)20-8-24(14)13-4-3-11(19)6-12(13)15(10)22-25/h3-4,6-9H,5H2,1-2H3,(H,23,26)
InChIKeyIDTCDPXHMIHXHE-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.22
Rot. Bonds2

About 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

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 (PubChem CID 170951301) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID170951301
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name5-(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
SMILESCC(C)n1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(=O)[nH]o3)c1C2
InChIInChI=1S/C18H15ClN6O2/c1-9(2)25-7-10-5-14-16(17-21-18(26)23-27-17)20-8-24(14)13-4-3-11(19)6-12(13)15(10)22-25/h3-4,6-9H,5H2,1-2H3,(H,23,26)
InChIKeyIDTCDPXHMIHXHE-UHFFFAOYSA-N
XLogP3.22
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-(15-methyl-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)-3-propan-2-yl-1,2,4-oxadiazole
CID 170951540
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
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
16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid
CID 23440990
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
5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]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]-3-propan-2-yl-1,2,4-oxadiazole
CID 170951523
4-(15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-1,2-oxazole
CID 169216446
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-(10-ethyl-15-methoxy-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-propan-2-yl-2,5-dihydro-1,2,4-oxadiazole
CID 170951529
5-(10-benzyl-15-methoxy-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-tert-butyl-1,2,4-oxadiazole
CID 170951458
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(=O)[nH]o3)c1C2.
What is the InChIKey of 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?
The InChIKey is IDTCDPXHMIHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-9(2)25-7-10-5-14-16(17-21-18(26)23-27-17)20-8-24(14)13-4-3-11(19)6-12(13)15(10)22-25/h3-4,6-9H,5H2,1-2H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 382.81 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170951301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).