7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene

C18H19N3O2 — CID 158415586

IUPAC7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene
SMILESCOC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21
InChIInChI=1S/C18H19N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyLQLBGGRBDXACEB-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.28
Rot. Bonds2

About 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene

7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene (PubChem CID 158415586) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene.

Molecular Properties

Compound Name7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene
PubChem CID158415586
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene
SMILESCOC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21
InChIInChI=1S/C18H19N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyLQLBGGRBDXACEB-UHFFFAOYSA-N
XLogP3.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene with MolForge

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Related Compounds

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8-(1-Methyl-4,5,6,7-tetrahydro-1H-indazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol, Diastereomer I
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CID 121389331
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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene?
The IUPAC name of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene (CID 158415586) is 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene.
What is the SMILES notation for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene?
The canonical SMILES for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene is COC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21.
What is the InChIKey of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene?
The InChIKey is LQLBGGRBDXACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15/h5,7-8,10,15,18H,2-4,6,9H2,1H3.
What are the key properties of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene?
7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene has a molecular weight of 309.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene is sourced from PubChem (CID 158415586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).