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

C17H28N4O2 — CID 110200664

IUPAC(1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(C)c1noc([C@H]2C[C@@H]3NCCCCCCNC(=O)[C@@H]3C2)n1
InChIInChI=1S/C17H28N4O2/c1-11(2)15-20-17(23-21-15)12-9-13-14(10-12)18-7-5-3-4-6-8-19-16(13)22/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t12-,13-,14+/m1/s1
InChIKeyGCSDVRSLTDWYJK-MCIONIFRSA-N
MW320.44 g/mol
LogP2.34
Rot. Bonds2

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

(1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110200664) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (1S,11R,13R)-13-(3-propan-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110200664
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(C)c1noc([C@H]2C[C@@H]3NCCCCCCNC(=O)[C@@H]3C2)n1
InChIInChI=1S/C17H28N4O2/c1-11(2)15-20-17(23-21-15)12-9-13-14(10-12)18-7-5-3-4-6-8-19-16(13)22/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t12-,13-,14+/m1/s1
InChIKeyGCSDVRSLTDWYJK-MCIONIFRSA-N
XLogP2.34
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(3-propan-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110200664) is (1S,11R,13R)-13-(3-propan-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-propan-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CC(C)c1noc([C@H]2C[C@@H]3NCCCCCCNC(=O)[C@@H]3C2)n1.
What is the InChIKey of (1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is GCSDVRSLTDWYJK-MCIONIFRSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11(2)15-20-17(23-21-15)12-9-13-14(10-12)18-7-5-3-4-6-8-19-16(13)22/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t12-,13-,14+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 320.44 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110200664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).