11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C18H20F2N4O — CID 140910573

IUPAC11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFCC(F)COC1CCN(c2ccc3c(n2)[nH]c2ccncc23)CC1
InChIInChI=1S/C18H20F2N4O/c19-9-12(20)11-25-13-4-7-24(8-5-13)17-2-1-14-15-10-21-6-3-16(15)22-18(14)23-17/h1-3,6,10,12-13H,4-5,7-9,11H2,(H,22,23)
InChIKeyJDQZFWQHRMZWTD-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.40
Rot. Bonds5

About 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 140910573) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID140910573
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFCC(F)COC1CCN(c2ccc3c(n2)[nH]c2ccncc23)CC1
InChIInChI=1S/C18H20F2N4O/c19-9-12(20)11-25-13-4-7-24(8-5-13)17-2-1-14-15-10-21-6-3-16(15)22-18(14)23-17/h1-3,6,10,12-13H,4-5,7-9,11H2,(H,22,23)
InChIKeyJDQZFWQHRMZWTD-UHFFFAOYSA-N
XLogP3.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 140910573) is 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is FCC(F)COC1CCN(c2ccc3c(n2)[nH]c2ccncc23)CC1.
What is the InChIKey of 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JDQZFWQHRMZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c19-9-12(20)11-25-13-4-7-24(8-5-13)17-2-1-14-15-10-21-6-3-16(15)22-18(14)23-17/h1-3,6,10,12-13H,4-5,7-9,11H2,(H,22,23).
What are the key properties of 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 346.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,3-difluoropropoxy)piperidin-1-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 140910573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).