4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one

C25H22F2N6O3 — CID 118153321

IUPAC4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
SMILESO=C1CN(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3ccccc3OC(F)F)C[C@H]5O)cn2)CCN1
InChIInChI=1S/C25H22F2N6O3/c26-24(27)36-19-4-2-1-3-16(19)17-9-18(34)22-23(17)33-12-14(5-6-20(33)31-22)15-10-29-25(30-11-15)32-8-7-28-21(35)13-32/h1-6,10-12,17-18,24,34H,7-9,13H2,(H,28,35)/t17-,18-/m1/s1
InChIKeyDQUOOWHZKMJMIM-QZTJIDSGSA-N
MW492.49 g/mol
LogP2.90
Rot. Bonds5

About 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one

4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one (PubChem CID 118153321) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
PubChem CID118153321
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
SMILESO=C1CN(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3ccccc3OC(F)F)C[C@H]5O)cn2)CCN1
InChIInChI=1S/C25H22F2N6O3/c26-24(27)36-19-4-2-1-3-16(19)17-9-18(34)22-23(17)33-12-14(5-6-20(33)31-22)15-10-29-25(30-11-15)32-8-7-28-21(35)13-32/h1-6,10-12,17-18,24,34H,7-9,13H2,(H,28,35)/t17-,18-/m1/s1
InChIKeyDQUOOWHZKMJMIM-QZTJIDSGSA-N
XLogP2.90
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one (CID 118153321) is 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one is O=C1CN(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3ccccc3OC(F)F)C[C@H]5O)cn2)CCN1.
What is the InChIKey of 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is DQUOOWHZKMJMIM-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c26-24(27)36-19-4-2-1-3-16(19)17-9-18(34)22-23(17)33-12-14(5-6-20(33)31-22)15-10-29-25(30-11-15)32-8-7-28-21(35)13-32/h1-6,10-12,17-18,24,34H,7-9,13H2,(H,28,35)/t17-,18-/m1/s1.
What are the key properties of 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one?
4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 492.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 118153321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).