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

C26H24F2N6O3 — CID 118153330

IUPAC4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
SMILESC[C@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCNC(=O)C4)nc3)cn21
InChIInChI=1S/C26H24F2N6O3/c1-26(36)10-18(17-4-2-3-5-19(17)37-24(27)28)22-23(26)32-20-7-6-15(13-34(20)22)16-11-30-25(31-12-16)33-9-8-29-21(35)14-33/h2-7,11-13,18,24,36H,8-10,14H2,1H3,(H,29,35)/t18-,26+/m1/s1
InChIKeyQWDQVSZPVJIVGM-DWXRJYCRSA-N
MW506.51 g/mol
LogP3.07
Rot. Bonds5

About 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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 118153330) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
PubChem CID118153330
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
SMILESC[C@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCNC(=O)C4)nc3)cn21
InChIInChI=1S/C26H24F2N6O3/c1-26(36)10-18(17-4-2-3-5-19(17)37-24(27)28)22-23(26)32-20-7-6-15(13-34(20)22)16-11-30-25(31-12-16)33-9-8-29-21(35)14-33/h2-7,11-13,18,24,36H,8-10,14H2,1H3,(H,29,35)/t18-,26+/m1/s1
InChIKeyQWDQVSZPVJIVGM-DWXRJYCRSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one (CID 118153330) is 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one is C[C@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCNC(=O)C4)nc3)cn21.
What is the InChIKey of 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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 QWDQVSZPVJIVGM-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c1-26(36)10-18(17-4-2-3-5-19(17)37-24(27)28)22-23(26)32-20-7-6-15(13-34(20)22)16-11-30-25(31-12-16)33-9-8-29-21(35)14-33/h2-7,11-13,18,24,36H,8-10,14H2,1H3,(H,29,35)/t18-,26+/m1/s1.
What are the key properties of 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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 506.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-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 118153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).