7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C24H23N3O2 — CID 46207917

IUPAC7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]c1cccc(-c2c([2H])c([2H])c([2H])c(CN3CCN(c4cccc5[nH]c(=O)oc45)CC3)c2[2H])c1
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)/i2D,4D,6D,9D,16D
InChIKeyCYGODHVAJQTCBG-KDUMZGOFSA-N
MW390.50 g/mol
LogP4.11
Rot. Bonds4

About 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 46207917) has the molecular formula C24H23N3O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID46207917
Molecular FormulaC24H23N3O2
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILES[2H]c1cccc(-c2c([2H])c([2H])c([2H])c(CN3CCN(c4cccc5[nH]c(=O)oc45)CC3)c2[2H])c1
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)/i2D,4D,6D,9D,16D
InChIKeyCYGODHVAJQTCBG-KDUMZGOFSA-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 ≤ 500390.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6-trideuterio-7-[4-[[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 25133768
7-[2,2,3,3,5,5,6,6-octadeuterio-4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46207795
4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 90838341
7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 20644640
7-[4-(3-phenylbenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358074
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
CID 15950607
7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358018
7-[4-(furan-2-carbonyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358026
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxamide
CID 110358081
7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358109
7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 159898104
7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358105

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 46207917) is 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is [2H]c1cccc(-c2c([2H])c([2H])c([2H])c(CN3CCN(c4cccc5[nH]c(=O)oc45)CC3)c2[2H])c1.
What is the InChIKey of 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CYGODHVAJQTCBG-KDUMZGOFSA-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)/i2D,4D,6D,9D,16D.
What are the key properties of 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 390.50 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 7-[4-[[2,3,4,6-tetradeuterio-5-(3-deuteriophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46207917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).