[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea

C22H26FN3O4 — CID 68817380

IUPAC[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H26FN3O4/c23-16-5-6-19-15(11-16)12-22(30-19)7-9-26(10-8-22)13-17(27)14-29-20-4-2-1-3-18(20)25-21(24)28/h1-6,11,17,27H,7-10,12-14H2,(H3,24,25,28)/t17-/m0/s1
InChIKeyNJRFACAMIZOMLR-KRWDZBQOSA-N
MW415.47 g/mol
LogP2.53
Rot. Bonds6

About [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea

[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea (PubChem CID 68817380) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea.

Molecular Properties

Compound Name[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
PubChem CID68817380
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H26FN3O4/c23-16-5-6-19-15(11-16)12-22(30-19)7-9-26(10-8-22)13-17(27)14-29-20-4-2-1-3-18(20)25-21(24)28/h1-6,11,17,27H,7-10,12-14H2,(H3,24,25,28)/t17-/m0/s1
InChIKeyNJRFACAMIZOMLR-KRWDZBQOSA-N
XLogP2.53
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68958815
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10094212
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde
CID 42602332
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide
CID 68963453
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68818375
[N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate
CID 87636289
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 87292631

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The IUPAC name of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea (CID 68817380) is [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea.
What is the SMILES notation for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The canonical SMILES for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea is NC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The InChIKey is NJRFACAMIZOMLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-16-5-6-19-15(11-16)12-22(30-19)7-9-26(10-8-22)13-17(27)14-29-20-4-2-1-3-18(20)25-21(24)28/h1-6,11,17,27H,7-10,12-14H2,(H3,24,25,28)/t17-/m0/s1.
What are the key properties of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea has a molecular weight of 415.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea is sourced from PubChem (CID 68817380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).