6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one

C27H28FN3O4 — CID 70253404

IUPAC6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)cc2o1
InChIInChI=1S/C27H28FN3O4/c28-21-5-1-19(2-6-21)15-20-3-7-22(8-4-20)31-13-11-30(12-14-31)17-23(32)18-34-24-9-10-25-26(16-24)35-27(33)29-25/h1-10,16,23,32H,11-15,17-18H2,(H,29,33)/t23-/m0/s1
InChIKeyNKDMZCLVERYPMH-QHCPKHFHSA-N
MW477.54 g/mol
LogP3.41
Rot. Bonds8

About 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one

6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 70253404) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
PubChem CID70253404
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)cc2o1
InChIInChI=1S/C27H28FN3O4/c28-21-5-1-19(2-6-21)15-20-3-7-22(8-4-20)31-13-11-30(12-14-31)17-23(32)18-34-24-9-10-25-26(16-24)35-27(33)29-25/h1-10,16,23,32H,11-15,17-18H2,(H,29,33)/t23-/m0/s1
InChIKeyNKDMZCLVERYPMH-QHCPKHFHSA-N
XLogP3.41
TPSA81.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 25160622
6-[(2R)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 67250817
6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 70253448
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 21349945
1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 22599957
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one (CID 70253404) is 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)cc2o1.
What is the InChIKey of 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is NKDMZCLVERYPMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-21-5-1-19(2-6-21)15-20-3-7-22(8-4-20)31-13-11-30(12-14-31)17-23(32)18-34-24-9-10-25-26(16-24)35-27(33)29-25/h1-10,16,23,32H,11-15,17-18H2,(H,29,33)/t23-/m0/s1.
What are the key properties of 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one?
6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 477.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 70253404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).