1-[5-[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]-1,4-diazepan-5-one

C26H24F2N6O3 — CID 118138960

IUPAC1-[5-[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]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CCN1
InChIInChI=1S/C26H24F2N6O3/c27-25(28)37-20-4-2-1-3-17(20)18-11-19(35)23-24(18)34-14-15(5-6-21(34)32-23)16-12-30-26(31-13-16)33-9-7-22(36)29-8-10-33/h1-6,12-14,18-19,25,35H,7-11H2,(H,29,36)
InChIKeyFXNPRTFOQHJLMH-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.29
Rot. Bonds5

About 1-[5-[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]-1,4-diazepan-5-one

1-[5-[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]-1,4-diazepan-5-one (PubChem CID 118138960) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[5-[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]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[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]-1,4-diazepan-5-one
PubChem CID118138960
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name1-[5-[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]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CCN1
InChIInChI=1S/C26H24F2N6O3/c27-25(28)37-20-4-2-1-3-17(20)18-11-19(35)23-24(18)34-14-15(5-6-21(34)32-23)16-12-30-26(31-13-16)33-9-7-22(36)29-8-10-33/h1-6,12-14,18-19,25,35H,7-11H2,(H,29,36)
InChIKeyFXNPRTFOQHJLMH-UHFFFAOYSA-N
XLogP3.29
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[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]-1,4-diazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[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]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[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]-1,4-diazepan-5-one (CID 118138960) is 1-[5-[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]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[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]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[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]-1,4-diazepan-5-one is O=C1CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CCN1.
What is the InChIKey of 1-[5-[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]-1,4-diazepan-5-one?
The InChIKey is FXNPRTFOQHJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c27-25(28)37-20-4-2-1-3-17(20)18-11-19(35)23-24(18)34-14-15(5-6-21(34)32-23)16-12-30-26(31-13-16)33-9-7-22(36)29-8-10-33/h1-6,12-14,18-19,25,35H,7-11H2,(H,29,36).
What are the key properties of 1-[5-[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]-1,4-diazepan-5-one?
1-[5-[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]-1,4-diazepan-5-one has a molecular weight of 506.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[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]-1,4-diazepan-5-one is sourced from PubChem (CID 118138960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).