5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one

C22H15ClF3N3O3 — CID 118153349

IUPAC5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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(-c2cn3c4c(nc3cc2F)[C@H](O)C[C@@H]4c2cc(Cl)ccc2OC(F)F)c[nH]1
InChIInChI=1S/C22H15ClF3N3O3/c23-11-2-3-17(32-22(25)26)12(5-11)13-6-16(30)20-21(13)29-9-14(15(24)7-18(29)28-20)10-1-4-19(31)27-8-10/h1-5,7-9,13,16,22,30H,6H2,(H,27,31)/t13-,16-/m1/s1
InChIKeyBBHQGTZBUBYTFN-CZUORRHYSA-N
MW461.83 g/mol
LogP4.65
Rot. Bonds4

About 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one

5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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 118153349) has the molecular formula C22H15ClF3N3O3 and a molecular weight of 461.83 g/mol. Its IUPAC name is 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one
PubChem CID118153349
Molecular FormulaC22H15ClF3N3O3
Molecular Weight461.83 g/mol
Exact Mass461.08
IUPAC Name5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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(-c2cn3c4c(nc3cc2F)[C@H](O)C[C@@H]4c2cc(Cl)ccc2OC(F)F)c[nH]1
InChIInChI=1S/C22H15ClF3N3O3/c23-11-2-3-17(32-22(25)26)12(5-11)13-6-16(30)20-21(13)29-9-14(15(24)7-18(29)28-20)10-1-4-19(31)27-8-10/h1-5,7-9,13,16,22,30H,6H2,(H,27,31)/t13-,16-/m1/s1
InChIKeyBBHQGTZBUBYTFN-CZUORRHYSA-N
XLogP4.65
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one (CID 118153349) is 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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(-c2cn3c4c(nc3cc2F)[C@H](O)C[C@@H]4c2cc(Cl)ccc2OC(F)F)c[nH]1.
What is the InChIKey of 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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 BBHQGTZBUBYTFN-CZUORRHYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3/c23-11-2-3-17(32-22(25)26)12(5-11)13-6-16(30)20-21(13)29-9-14(15(24)7-18(29)28-20)10-1-4-19(31)27-8-10/h1-5,7-9,13,16,22,30H,6H2,(H,27,31)/t13-,16-/m1/s1.
What are the key properties of 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1H-pyridin-2-one?
5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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 461.83 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-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 118153349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).