5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C16H18N2O3 — CID 106460427

IUPAC5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC#CCN1C(=O)NC2CC1(C)Oc1cc(OC)cc(C)c12
InChIInChI=1S/C16H18N2O3/c1-5-6-18-15(19)17-12-9-16(18,3)21-13-8-11(20-4)7-10(2)14(12)13/h1,7-8,12H,6,9H2,2-4H3,(H,17,19)
InChIKeyUXRKASOVDFKKBP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.20
Rot. Bonds2

About 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 106460427) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID106460427
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC#CCN1C(=O)NC2CC1(C)Oc1cc(OC)cc(C)c12
InChIInChI=1S/C16H18N2O3/c1-5-6-18-15(19)17-12-9-16(18,3)21-13-8-11(20-4)7-10(2)14(12)13/h1,7-8,12H,6,9H2,2-4H3,(H,17,19)
InChIKeyUXRKASOVDFKKBP-UHFFFAOYSA-N
XLogP2.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

4,5,9-trimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460435
5-methoxy-3,9-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460717
6-methoxy-9-methyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460291
4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460295
10-ethyl-5,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 138008664
6-bromo-4-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460410
4,5,9-trimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460433
10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 132587309
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 3239988
5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460596
5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460592

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 106460427) is 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C#CCN1C(=O)NC2CC1(C)Oc1cc(OC)cc(C)c12.
What is the InChIKey of 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is UXRKASOVDFKKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-5-6-18-15(19)17-12-9-16(18,3)21-13-8-11(20-4)7-10(2)14(12)13/h1,7-8,12H,6,9H2,2-4H3,(H,17,19).
What are the key properties of 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 286.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,9-dimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 106460427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).