3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole

C18H15ClN6O — CID 10429004

IUPAC3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESC[C@@H]1CN2C(=N1)c1c(Cl)cccc1-n1cnc(-c3noc(C4CC4)n3)c12
InChIInChI=1S/C18H15ClN6O/c1-9-7-24-16(21-9)13-11(19)3-2-4-12(13)25-8-20-14(18(24)25)15-22-17(26-23-15)10-5-6-10/h2-4,8-10H,5-7H2,1H3/t9-/m1/s1
InChIKeyMISHUDTYWWKAPU-SECBINFHSA-N
MW366.81 g/mol
LogP3.42
Rot. Bonds2

About 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 10429004) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID10429004
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESC[C@@H]1CN2C(=N1)c1c(Cl)cccc1-n1cnc(-c3noc(C4CC4)n3)c12
InChIInChI=1S/C18H15ClN6O/c1-9-7-24-16(21-9)13-11(19)3-2-4-12(13)25-8-20-14(18(24)25)15-22-17(26-23-15)10-5-6-10/h2-4,8-10H,5-7H2,1H3/t9-/m1/s1
InChIKeyMISHUDTYWWKAPU-SECBINFHSA-N
XLogP3.42
TPSA72.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 10429004) is 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole is C[C@@H]1CN2C(=N1)c1c(Cl)cccc1-n1cnc(-c3noc(C4CC4)n3)c12.
What is the InChIKey of 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is MISHUDTYWWKAPU-SECBINFHSA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-9-7-24-16(21-9)13-11(19)3-2-4-12(13)25-8-20-14(18(24)25)15-22-17(26-23-15)10-5-6-10/h2-4,8-10H,5-7H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 366.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-13-chloro-9-methyl-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 10429004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).