3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C28H25F3N6O3 — CID 118153486

IUPAC3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1NC2CCC1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C28H25F3N6O3/c29-20-8-23-35-24-21(38)7-18(17-3-1-2-4-22(17)40-27(30)31)25(24)37(23)13-19(20)15-9-32-28(33-10-15)36-11-14-5-6-16(12-36)34-26(14)39/h1-4,8-10,13-14,16,18,21,27,38H,5-7,11-12H2,(H,34,39)/t14?,16?,18-,21-/m1/s1
InChIKeyYFRJUOMCZFFGQC-HVTPRGFESA-N
MW550.54 g/mol
LogP3.82
Rot. Bonds5

About 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 118153486) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID118153486
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1NC2CCC1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C28H25F3N6O3/c29-20-8-23-35-24-21(38)7-18(17-3-1-2-4-22(17)40-27(30)31)25(24)37(23)13-19(20)15-9-32-28(33-10-15)36-11-14-5-6-16(12-36)34-26(14)39/h1-4,8-10,13-14,16,18,21,27,38H,5-7,11-12H2,(H,34,39)/t14?,16?,18-,21-/m1/s1
InChIKeyYFRJUOMCZFFGQC-HVTPRGFESA-N
XLogP3.82
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 118153486) is 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1NC2CCC1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2.
What is the InChIKey of 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YFRJUOMCZFFGQC-HVTPRGFESA-N. The full InChI is InChI=1S/C28H25F3N6O3/c29-20-8-23-35-24-21(38)7-18(17-3-1-2-4-22(17)40-27(30)31)25(24)37(23)13-19(20)15-9-32-28(33-10-15)36-11-14-5-6-16(12-36)34-26(14)39/h1-4,8-10,13-14,16,18,21,27,38H,5-7,11-12H2,(H,34,39)/t14?,16?,18-,21-/m1/s1.
What are the key properties of 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 550.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 118153486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).