3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C25H22F3N5O3 — CID 118152488

IUPAC3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cccc(OC(F)F)c1)OCC3
InChIInChI=1S/C25H22F3N5O3/c26-19-11-21-31-20-4-7-35-23(15-2-1-3-17(10-15)36-24(27)28)22(20)33(21)14-18(19)16-12-29-25(30-13-16)32-5-8-34-9-6-32/h1-3,10-14,23-24H,4-9H2
InChIKeySGFZSRZHAWIKJK-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.03
Rot. Bonds5

About 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118152488) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118152488
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cccc(OC(F)F)c1)OCC3
InChIInChI=1S/C25H22F3N5O3/c26-19-11-21-31-20-4-7-35-23(15-2-1-3-17(10-15)36-24(27)28)22(20)33(21)14-18(19)16-12-29-25(30-13-16)32-5-8-34-9-6-32/h1-3,10-14,23-24H,4-9H2
InChIKeySGFZSRZHAWIKJK-UHFFFAOYSA-N
XLogP4.03
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 118152488) is 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Fc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cccc(OC(F)F)c1)OCC3.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is SGFZSRZHAWIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-19-11-21-31-20-4-7-35-23(15-2-1-3-17(10-15)36-24(27)28)22(20)33(21)14-18(19)16-12-29-25(30-13-16)32-5-8-34-9-6-32/h1-3,10-14,23-24H,4-9H2.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 497.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118152488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).