4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C24H23N3O2 — CID 46207550

IUPAC4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]c1c([2H])c(N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])c3cccc(-c4ccccc4)c3)C([2H])([2H])C2([2H])[2H])c2oc(=O)[nH]c2c1[2H]
InChIInChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/i5D,10D,11D,12D2,13D2,14D2,15D2,17D2
InChIKeyCYGODHVAJQTCBG-NKAPKUTESA-N
MW398.55 g/mol
LogP4.11
Rot. Bonds4

About 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 46207550) has the molecular formula C24H23N3O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID46207550
Molecular FormulaC24H23N3O2
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]c1c([2H])c(N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])c3cccc(-c4ccccc4)c3)C([2H])([2H])C2([2H])[2H])c2oc(=O)[nH]c2c1[2H]
InChIInChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/i5D,10D,11D,12D2,13D2,14D2,15D2,17D2
InChIKeyCYGODHVAJQTCBG-NKAPKUTESA-N
XLogP4.11
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 46207550) is 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is [2H]c1c([2H])c(N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])c3cccc(-c4ccccc4)c3)C([2H])([2H])C2([2H])[2H])c2oc(=O)[nH]c2c1[2H].
What is the InChIKey of 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CYGODHVAJQTCBG-NKAPKUTESA-N. The full InChI is InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/i5D,10D,11D,12D2,13D2,14D2,15D2,17D2.
What are the key properties of 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 398.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trideuterio-7-[2,2,3,3,5,5,6,6-octadeuterio-4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46207550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).