3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C20H17F2N5O2 — CID 122538450

IUPAC3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCn1cc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1
InChIInChI=1S/C20H17F2N5O2/c1-26-11-12(10-23-26)14-6-7-17-24-15-8-9-28-19(18(15)27(17)25-14)13-4-2-3-5-16(13)29-20(21)22/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyKYRWZLQHRWNMCN-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.39
Rot. Bonds4

About 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122538450) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122538450
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCn1cc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1
InChIInChI=1S/C20H17F2N5O2/c1-26-11-12(10-23-26)14-6-7-17-24-15-8-9-28-19(18(15)27(17)25-14)13-4-2-3-5-16(13)29-20(21)22/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyKYRWZLQHRWNMCN-UHFFFAOYSA-N
XLogP3.39
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122538450) is 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Cn1cc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is KYRWZLQHRWNMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-26-11-12(10-23-26)14-6-7-17-24-15-8-9-28-19(18(15)27(17)25-14)13-4-2-3-5-16(13)29-20(21)22/h2-7,10-11,19-20H,8-9H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 397.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-12-(1-methylpyrazol-4-yl)-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122538450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).