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

C22H15Cl2F2N3O3 — CID 118153454

IUPAC6-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
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)c(Cl)[nH]1
InChIInChI=1S/C22H15Cl2F2N3O3/c23-11-2-4-16(32-22(25)26)13(7-11)14-8-15(30)19-20(14)29-9-10(1-5-17(29)27-19)12-3-6-18(31)28-21(12)24/h1-7,9,14-15,22,30H,8H2,(H,28,31)/t14-,15-/m1/s1
InChIKeyQQKPKFGQBTWVIX-HUUCEWRRSA-N
MW478.28 g/mol
LogP5.17
Rot. Bonds4

About 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

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 (PubChem CID 118153454) has the molecular formula C22H15Cl2F2N3O3 and a molecular weight of 478.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID118153454
Molecular FormulaC22H15Cl2F2N3O3
Molecular Weight478.28 g/mol
Exact Mass477.05
IUPAC Name6-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
SMILESO=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)c(Cl)[nH]1
InChIInChI=1S/C22H15Cl2F2N3O3/c23-11-2-4-16(32-22(25)26)13(7-11)14-8-15(30)19-20(14)29-9-10(1-5-17(29)27-19)12-3-6-18(31)28-21(12)24/h1-7,9,14-15,22,30H,8H2,(H,28,31)/t14-,15-/m1/s1
InChIKeyQQKPKFGQBTWVIX-HUUCEWRRSA-N
XLogP5.17
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.28
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)c(Cl)[nH]1.
What is the InChIKey of 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?
The InChIKey is QQKPKFGQBTWVIX-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O3/c23-11-2-4-16(32-22(25)26)13(7-11)14-8-15(30)19-20(14)29-9-10(1-5-17(29)27-19)12-3-6-18(31)28-21(12)24/h1-7,9,14-15,22,30H,8H2,(H,28,31)/t14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.28 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118153454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).