(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C17H24N2O4 — CID 122485475

IUPAC(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCOc1c2n(ccc1=O)C[C@]1(C)OCC[C@@H](C)N1C2=O
InChIInChI=1S/C17H24N2O4/c1-4-5-9-22-15-13(20)6-8-18-11-17(3)19(16(21)14(15)18)12(2)7-10-23-17/h6,8,12H,4-5,7,9-11H2,1-3H3/t12-,17+/m1/s1
InChIKeyNVAAKNCVGYIQGZ-PXAZEXFGSA-N
MW320.39 g/mol
LogP2.01
Rot. Bonds4

About (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 122485475) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID122485475
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCOc1c2n(ccc1=O)C[C@]1(C)OCC[C@@H](C)N1C2=O
InChIInChI=1S/C17H24N2O4/c1-4-5-9-22-15-13(20)6-8-18-11-17(3)19(16(21)14(15)18)12(2)7-10-23-17/h6,8,12H,4-5,7,9-11H2,1-3H3/t12-,17+/m1/s1
InChIKeyNVAAKNCVGYIQGZ-PXAZEXFGSA-N
XLogP2.01
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

(4R)-9-butoxy-4-methylspiro[2,4-dihydropyrido[1,2-a]pyrazine-3,1'-cyclopropane]-1,8-dione
CID 90245194
7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 76737494
(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 175675069
3-butoxy-2-ethyl-1-(2-hydroxyethyl)pyridin-4-one
CID 90068928
2-ethyl-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione
CID 122660359
3-butoxy-N-ethyl-1-[3-(hydroxymethyl)oxetan-3-yl]-4-oxopyridine-2-carboxamide
CID 121401640
(3R)-11-hexoxy-6-methyl-1,2,6,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,9,12-trione
CID 156704126
3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-N',N'-dimethyl-4-oxopyridine-2-carbohydrazide
CID 121404102
5-butoxy-3-(cyclopropylmethyl)-2-(4-hydroxy-4-phenylbutyl)-1-(2-trimethylsilylethoxymethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170666554
ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
CID 90328295
9-butoxy-6-(methoxymethyl)-2-methylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione
CID 118183525

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 122485475) is (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCOc1c2n(ccc1=O)C[C@]1(C)OCC[C@@H](C)N1C2=O.
What is the InChIKey of (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is NVAAKNCVGYIQGZ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-5-9-22-15-13(20)6-8-18-11-17(3)19(16(21)14(15)18)12(2)7-10-23-17/h6,8,12H,4-5,7,9-11H2,1-3H3/t12-,17+/m1/s1.
What are the key properties of (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 320.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-11-butoxy-3,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 122485475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).