(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C23H17ClF3N3O3 — CID 118153347

IUPAC(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCOc1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1F
InChIInChI=1S/C23H17ClF3N3O3/c1-32-22-16(25)6-12(9-28-22)11-2-5-19-29-20-17(31)8-15(21(20)30(19)10-11)14-7-13(24)3-4-18(14)33-23(26)27/h2-7,9-10,15,17,23,31H,8H2,1H3/t15-,17-/m1/s1
InChIKeyRNRQLCHYVRGXLL-NVXWUHKLSA-N
MW475.85 g/mol
LogP5.37
Rot. Bonds5

About (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153347) has the molecular formula C23H17ClF3N3O3 and a molecular weight of 475.85 g/mol. Its IUPAC name is (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153347
Molecular FormulaC23H17ClF3N3O3
Molecular Weight475.85 g/mol
Exact Mass475.09
IUPAC Name(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCOc1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1F
InChIInChI=1S/C23H17ClF3N3O3/c1-32-22-16(25)6-12(9-28-22)11-2-5-19-29-20-17(31)8-15(21(20)30(19)10-11)14-7-13(24)3-4-18(14)33-23(26)27/h2-7,9-10,15,17,23,31H,8H2,1H3/t15-,17-/m1/s1
InChIKeyRNRQLCHYVRGXLL-NVXWUHKLSA-N
XLogP5.37
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153347) is (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is COc1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1F.
What is the InChIKey of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is RNRQLCHYVRGXLL-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3/c1-32-22-16(25)6-12(9-28-22)11-2-5-19-29-20-17(31)8-15(21(20)30(19)10-11)14-7-13(24)3-4-18(14)33-23(26)27/h2-7,9-10,15,17,23,31H,8H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 475.85 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(5-fluoro-6-methoxy-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).