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

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

1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea (PubChem CID 72945112) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea.

Molecular Properties

Compound Name	1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea
PubChem CID	72945112
Molecular Formula	C23H28FN3O5
Molecular Weight	445.49 g/mol
Exact Mass	445.20
IUPAC Name	1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea
SMILES	CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChI	InChI=1S/C23H28FN3O5/c1-25-22(30)26-19-4-3-17(28)11-21(19)31-14-18(29)13-27-8-6-23(7-9-27)12-15-10-16(24)2-5-20(15)32-23/h2-5,10-11,18,28-29H,6-9,12-14H2,1H3,(H2,25,26,30)/t18-/m0/s1
InChIKey	MIRODSZXBGGDNK-SFHVURJKSA-N
XLogP	2.49
TPSA	103.29 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	2.49
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-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea?

The IUPAC name of 1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea (CID 72945112) is 1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea.

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

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

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

The InChIKey is MIRODSZXBGGDNK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-25-22(30)26-19-4-3-17(28)11-21(19)31-14-18(29)13-27-8-6-23(7-9-27)12-15-10-16(24)2-5-20(15)32-23/h2-5,10-11,18,28-29H,6-9,12-14H2,1H3,(H2,25,26,30)/t18-/m0/s1.

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

1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea has a molecular weight of 445.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-methylurea is sourced from PubChem (CID 72945112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).