(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C19H21ClN4O4 — CID 135112786

IUPAC(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCc1nc(-c3ccccc3Cl)no1)C2
InChIInChI=1S/C19H21ClN4O4/c20-15-5-2-1-4-14(15)18-22-16(28-23-18)6-3-7-17(25)24-8-12-10-27-11-13(9-24)21-19(12)26/h1-2,4-5,12-13H,3,6-11H2,(H,21,26)/t12-,13+/m1/s1
InChIKeyUQNVAQKXYULXPP-OLZOCXBDSA-N
MW404.85 g/mol
LogP1.69
Rot. Bonds5

About (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135112786) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135112786
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCc1nc(-c3ccccc3Cl)no1)C2
InChIInChI=1S/C19H21ClN4O4/c20-15-5-2-1-4-14(15)18-22-16(28-23-18)6-3-7-17(25)24-8-12-10-27-11-13(9-24)21-19(12)26/h1-2,4-5,12-13H,3,6-11H2,(H,21,26)/t12-,13+/m1/s1
InChIKeyUQNVAQKXYULXPP-OLZOCXBDSA-N
XLogP1.69
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one
CID 131897438
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrazolidin-5-yl)butanamide
CID 73376599
(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019764
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110330791
4-fluoro-N-[3-oxo-3-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propyl]benzamide
CID 155919214
(3S)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 94176966
2-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 24507460
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
(1S,5R)-7-[2-(1-methylindol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155500073
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43933638

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135112786) is (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCc1nc(-c3ccccc3Cl)no1)C2.
What is the InChIKey of (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is UQNVAQKXYULXPP-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c20-15-5-2-1-4-14(15)18-22-16(28-23-18)6-3-7-17(25)24-8-12-10-27-11-13(9-24)21-19(12)26/h1-2,4-5,12-13H,3,6-11H2,(H,21,26)/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 404.85 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135112786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).