(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H24N4O5 — CID 154822449

IUPAC(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc(-c2noc(CCCC(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n2)c1
InChIInChI=1S/C21H24N4O5/c1-28-15-5-2-4-14(12-15)20-22-17(30-23-20)6-3-7-18(26)24-9-8-21-16(24)13-19(27)25(21)10-11-29-21/h2,4-5,12,16H,3,6-11,13H2,1H3/t16-,21+/m1/s1
InChIKeyFDTBYHHQYNCIBL-IERDGZPVSA-N
MW412.45 g/mol
LogP1.63
Rot. Bonds6

About (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822449) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822449
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc(-c2noc(CCCC(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n2)c1
InChIInChI=1S/C21H24N4O5/c1-28-15-5-2-4-14(12-15)20-22-17(30-23-20)6-3-7-18(26)24-9-8-21-16(24)13-19(27)25(21)10-11-29-21/h2,4-5,12,16H,3,6-11,13H2,1H3/t16-,21+/m1/s1
InChIKeyFDTBYHHQYNCIBL-IERDGZPVSA-N
XLogP1.63
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

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CID 155501315
(3R)-3-ethyl-4-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-2-one
CID 92613300
N-cyclopentyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605832
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 119065718
N-cyclohexyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605831
(1S,8R)-9-[2-(4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816119
(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819010
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55509844
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822449) is (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1cccc(-c2noc(CCCC(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n2)c1.
What is the InChIKey of (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is FDTBYHHQYNCIBL-IERDGZPVSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-28-15-5-2-4-14(12-15)20-22-17(30-23-20)6-3-7-18(26)24-9-8-21-16(24)13-19(27)25(21)10-11-29-21/h2,4-5,12,16H,3,6-11,13H2,1H3/t16-,21+/m1/s1.
What are the key properties of (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 412.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).