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

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

1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea (PubChem CID 72945512) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea.

Molecular Properties

Compound Name	1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea
PubChem CID	72945512
Molecular Formula	C25H30FN3O5
Molecular Weight	471.53 g/mol
Exact Mass	471.22
IUPAC Name	1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea
SMILES	O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1
InChI	InChI=1S/C25H30FN3O5/c26-17-1-6-22-16(11-17)13-25(34-22)7-9-29(10-8-25)14-20(31)15-33-23-12-19(30)4-5-21(23)28-24(32)27-18-2-3-18/h1,4-6,11-12,18,20,30-31H,2-3,7-10,13-15H2,(H2,27,28,32)/t20-/m0/s1
InChIKey	PYPUGVATTLSFNC-FQEVSTJZSA-N
XLogP	3.02
TPSA	103.29 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea (CID 72945512) is 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea is O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea?

The InChIKey is PYPUGVATTLSFNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30FN3O5/c26-17-1-6-22-16(11-17)13-25(34-22)7-9-29(10-8-25)14-20(31)15-33-23-12-19(30)4-5-21(23)28-24(32)27-18-2-3-18/h1,4-6,11-12,18,20,30-31H,2-3,7-10,13-15H2,(H2,27,28,32)/t20-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea?

1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea has a molecular weight of 471.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea is sourced from PubChem (CID 72945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).