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]-1-methylpyridin-2-one

C23H18ClF2N3O3 — CID 118153348

IUPAC5-[(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]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)ccc1=O
InChIInChI=1S/C23H18ClF2N3O3/c1-28-10-12(3-7-20(28)31)13-2-6-19-27-21-17(30)9-16(22(21)29(19)11-13)15-8-14(24)4-5-18(15)32-23(25)26/h2-8,10-11,16-17,23,30H,9H2,1H3/t16-,17-/m1/s1
InChIKeyWZEWGCFRLKSFNN-IAGOWNOFSA-N
MW457.86 g/mol
LogP4.52
Rot. Bonds4

About 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]-1-methylpyridin-2-one

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]-1-methylpyridin-2-one (PubChem CID 118153348) has the molecular formula C23H18ClF2N3O3 and a molecular weight of 457.86 g/mol. Its IUPAC name is 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]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(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]-1-methylpyridin-2-one
PubChem CID118153348
Molecular FormulaC23H18ClF2N3O3
Molecular Weight457.86 g/mol
Exact Mass457.10
IUPAC Name5-[(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]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)ccc1=O
InChIInChI=1S/C23H18ClF2N3O3/c1-28-10-12(3-7-20(28)31)13-2-6-19-27-21-17(30)9-16(22(21)29(19)11-13)15-8-14(24)4-5-18(15)32-23(25)26/h2-8,10-11,16-17,23,30H,9H2,1H3/t16-,17-/m1/s1
InChIKeyWZEWGCFRLKSFNN-IAGOWNOFSA-N
XLogP4.52
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]-1-methylpyridin-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]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-1-methylpyridin-2-one?
The IUPAC name of 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]-1-methylpyridin-2-one (CID 118153348) is 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]-1-methylpyridin-2-one.
What is the SMILES notation for 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]-1-methylpyridin-2-one?
The canonical SMILES for 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]-1-methylpyridin-2-one is Cn1cc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)ccc1=O.
What is the InChIKey of 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]-1-methylpyridin-2-one?
The InChIKey is WZEWGCFRLKSFNN-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H18ClF2N3O3/c1-28-10-12(3-7-20(28)31)13-2-6-19-27-21-17(30)9-16(22(21)29(19)11-13)15-8-14(24)4-5-18(15)32-23(25)26/h2-8,10-11,16-17,23,30H,9H2,1H3/t16-,17-/m1/s1.
What are the key properties of 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]-1-methylpyridin-2-one?
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]-1-methylpyridin-2-one has a molecular weight of 457.86 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methylpyridin-2-one is sourced from PubChem (CID 118153348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).