5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one

C22H16ClF2N3O3 — CID 123524303

IUPAC5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)C(c2cc(Cl)ccc2OC(F)F)CC4O)c[nH]1
InChIInChI=1S/C22H16ClF2N3O3/c23-13-3-4-17(31-22(24)25)14(7-13)15-8-16(29)20-21(15)28-10-12(1-5-18(28)27-20)11-2-6-19(30)26-9-11/h1-7,9-10,15-16,22,29H,8H2,(H,26,30)
InChIKeyMCDDVNKOPVOWTP-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.51
Rot. Bonds4

About 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one

5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one (PubChem CID 123524303) has the molecular formula C22H16ClF2N3O3 and a molecular weight of 443.84 g/mol. Its IUPAC name is 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one
PubChem CID123524303
Molecular FormulaC22H16ClF2N3O3
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC Name5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)C(c2cc(Cl)ccc2OC(F)F)CC4O)c[nH]1
InChIInChI=1S/C22H16ClF2N3O3/c23-13-3-4-17(31-22(24)25)14(7-13)15-8-16(29)20-21(15)28-10-12(1-5-18(28)27-20)11-2-6-19(30)26-9-11/h1-7,9-10,15-16,22,29H,8H2,(H,26,30)
InChIKeyMCDDVNKOPVOWTP-UHFFFAOYSA-N
XLogP4.51
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

6-chloro-5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one
CID 118153454
(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153638
4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
CID 118153321
(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153587
(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153414
2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide
CID 157474557
3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 139504113
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153595
3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 118153486
2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-11-fluoro-6-hydroxy-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-2-methylpropanenitrile
CID 123225301
(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153344
(3R,5R)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol;(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 159101482

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one (CID 123524303) is 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one is O=c1ccc(-c2ccc3nc4c(n3c2)C(c2cc(Cl)ccc2OC(F)F)CC4O)c[nH]1.
What is the InChIKey of 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one?
The InChIKey is MCDDVNKOPVOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3/c23-13-3-4-17(31-22(24)25)14(7-13)15-8-16(29)20-21(15)28-10-12(1-5-18(28)27-20)11-2-6-19(30)26-9-11/h1-7,9-10,15-16,22,29H,8H2,(H,26,30).
What are the key properties of 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one?
5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one has a molecular weight of 443.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one is sourced from PubChem (CID 123524303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).