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

C48H46N6O4 — CID 162160673

IUPAC7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]C([2H])(c1cccc(-c2ccccc2)c1)N1CCN(c2cccc3[nH]c(=O)oc23)CC1.[2H]C1([2H])N(Cc2cccc(-c3ccccc3)c2)C([2H])([2H])C([2H])([2H])N(c2cccc3[nH]c(=O)oc23)C1([2H])[2H]
InChIInChI=1S/2C24H23N3O2/c2*28-24-25-21-10-5-11-22(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/h2*1-11,16H,12-15,17H2,(H,25,28)/i12D2,13D2,14D2,15D2;17D2
InChIKeyZMKXMPSWZGWHJM-NPIJPVRJSA-N
MW781.00 g/mol
LogP8.22
Rot. Bonds8

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

7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 162160673) has the molecular formula C48H46N6O4 and a molecular weight of 781.00 g/mol. Its IUPAC name is 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID162160673
Molecular FormulaC48H46N6O4
Molecular Weight781.00 g/mol
Exact Mass780.42
IUPAC Name7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]C([2H])(c1cccc(-c2ccccc2)c1)N1CCN(c2cccc3[nH]c(=O)oc23)CC1.[2H]C1([2H])N(Cc2cccc(-c3ccccc3)c2)C([2H])([2H])C([2H])([2H])N(c2cccc3[nH]c(=O)oc23)C1([2H])[2H]
InChIInChI=1S/2C24H23N3O2/c2*28-24-25-21-10-5-11-22(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/h2*1-11,16H,12-15,17H2,(H,25,28)/i12D2,13D2,14D2,15D2;17D2
InChIKeyZMKXMPSWZGWHJM-NPIJPVRJSA-N
XLogP8.22
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bifeprunox
CID 208951
7-[4-(6-Hydroxy-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315406
7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3-methyl-3H-benzooxazol-2-one
CID 44315120
7-[4-(4''-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315427
Bifeprunox Mesylate
CID 6918587
7-[4-(4-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315131
7-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315407
7-[4-[[3-(3-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315426
2-[3-[[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 44315436
3-[3-[[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 44315453
7-[4-[[3-(3-methylphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315569
WS-50030
CID 44540845

Frequently Asked Questions

What is the IUPAC name of 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 162160673) is 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is [2H]C([2H])(c1cccc(-c2ccccc2)c1)N1CCN(c2cccc3[nH]c(=O)oc23)CC1.[2H]C1([2H])N(Cc2cccc(-c3ccccc3)c2)C([2H])([2H])C([2H])([2H])N(c2cccc3[nH]c(=O)oc23)C1([2H])[2H].
What is the InChIKey of 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZMKXMPSWZGWHJM-NPIJPVRJSA-N. The full InChI is InChI=1S/2C24H23N3O2/c2*28-24-25-21-10-5-11-22(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/h2*1-11,16H,12-15,17H2,(H,25,28)/i12D2,13D2,14D2,15D2;17D2.
What are the key properties of 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 781.00 g/mol, XLogP of 8.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[dideuterio-(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[2,2,3,3,5,5,6,6-octadeuterio-4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 162160673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).