(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H24N6O2 — CID 110200753

IUPAC(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12
InChIInChI=1S/C18H24N6O2/c25-17-13-9-12(10-14(13)20-5-3-1-2-4-6-22-17)18-23-16(24-26-18)15-11-19-7-8-21-15/h7-8,11-14,20H,1-6,9-10H2,(H,22,25)/t12-,13-,14+/m1/s1
InChIKeyLRAHIVWHIXDMJJ-MCIONIFRSA-N
MW356.43 g/mol
LogP1.67
Rot. Bonds2

About (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110200753) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110200753
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12
InChIInChI=1S/C18H24N6O2/c25-17-13-9-12(10-14(13)20-5-3-1-2-4-6-22-17)18-23-16(24-26-18)15-11-19-7-8-21-15/h7-8,11-14,20H,1-6,9-10H2,(H,22,25)/t12-,13-,14+/m1/s1
InChIKeyLRAHIVWHIXDMJJ-MCIONIFRSA-N
XLogP1.67
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110200753) is (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is LRAHIVWHIXDMJJ-MCIONIFRSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-17-13-9-12(10-14(13)20-5-3-1-2-4-6-22-17)18-23-16(24-26-18)15-11-19-7-8-21-15/h7-8,11-14,20H,1-6,9-10H2,(H,22,25)/t12-,13-,14+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 356.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110200753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).