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

C25H23F2N3O3 — CID 122538439

IUPAC2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cc1
InChIInChI=1S/C25H23F2N3O3/c1-25(2,31)16-9-7-15(8-10-16)18-11-12-21-28-19-13-14-32-23(22(19)30(21)29-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,23-24,31H,13-14H2,1-2H3
InChIKeyHLSNOMZQZYVRSL-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.89
Rot. Bonds5

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

2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (PubChem CID 122538439) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
PubChem CID122538439
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cc1
InChIInChI=1S/C25H23F2N3O3/c1-25(2,31)16-9-7-15(8-10-16)18-11-12-21-28-19-13-14-32-23(22(19)30(21)29-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,23-24,31H,13-14H2,1-2H3
InChIKeyHLSNOMZQZYVRSL-UHFFFAOYSA-N
XLogP4.89
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol with MolForge

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Related Compounds

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 138673076
12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152390
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-methylsulfonylphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047811
1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one
CID 146047802
(3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene
CID 139541055
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047797
2-[4-[3-[2-(trifluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
CID 134458589
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118142501
(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152477
(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153488
5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711703

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol (CID 122538439) is 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cc1.
What is the InChIKey of 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
The InChIKey is HLSNOMZQZYVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-25(2,31)16-9-7-15(8-10-16)18-11-12-21-28-19-13-14-32-23(22(19)30(21)29-18)17-5-3-4-6-20(17)33-24(26)27/h3-12,23-24,31H,13-14H2,1-2H3.
What are the key properties of 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol?
2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol has a molecular weight of 451.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122538439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).