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

C22H16ClF2N3O3 — CID 118153346

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]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)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)/t15-,16-/m1/s1
InChIKeyMCDDVNKOPVOWTP-HZPDHXFCSA-N
MW443.84 g/mol
LogP4.51
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]-1H-pyridin-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]-1H-pyridin-2-one (PubChem CID 118153346) has the molecular formula C22H16ClF2N3O3 and a molecular weight of 443.84 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]-1H-pyridin-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]-1H-pyridin-2-one
PubChem CID118153346
Molecular FormulaC22H16ClF2N3O3
Molecular Weight443.84 g/mol
Exact Mass443.08
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]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)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)/t15-,16-/m1/s1
InChIKeyMCDDVNKOPVOWTP-HZPDHXFCSA-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-[(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 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]-1H-pyridin-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]-1H-pyridin-2-one (CID 118153346) 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]-1H-pyridin-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]-1H-pyridin-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]-1H-pyridin-2-one is O=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)c[nH]1.
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]-1H-pyridin-2-one?
The InChIKey is MCDDVNKOPVOWTP-HZPDHXFCSA-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)/t15-,16-/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]-1H-pyridin-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]-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-[(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 is sourced from PubChem (CID 118153346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).