(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C16H23N3O4 — CID 175675069

IUPAC(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N[C@H]1COCCN1C2=O
InChIInChI=1S/C16H23N3O4/c1-2-3-4-5-9-23-15-12(20)6-7-19-14(15)16(21)18-8-10-22-11-13(18)17-19/h6-7,13,17H,2-5,8-11H2,1H3/t13-/m1/s1
InChIKeyVYAAQVJEPLIPQB-CYBMUJFWSA-N
MW321.38 g/mol
LogP1.16
Rot. Bonds6

About (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 175675069) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID175675069
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N[C@H]1COCCN1C2=O
InChIInChI=1S/C16H23N3O4/c1-2-3-4-5-9-23-15-12(20)6-7-19-14(15)16(21)18-8-10-22-11-13(18)17-19/h6-7,13,17H,2-5,8-11H2,1H3/t13-/m1/s1
InChIKeyVYAAQVJEPLIPQB-CYBMUJFWSA-N
XLogP1.16
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
(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
(3R)-11-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286085
tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite
CID 170065245
7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-ol;(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163772495
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]acetate
CID 134318274
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
CID 145333604
(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
CID 134319067
(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286031
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 162711259
10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
CID 171633632

Frequently Asked Questions

What is the IUPAC name of (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 175675069) is (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCCCOc1c2n(ccc1=O)N[C@H]1COCCN1C2=O.
What is the InChIKey of (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is VYAAQVJEPLIPQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-3-4-5-9-23-15-12(20)6-7-19-14(15)16(21)18-8-10-22-11-13(18)17-19/h6-7,13,17H,2-5,8-11H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 321.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 175675069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).