1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

C26H22FN3O5 — CID 66642472

IUPAC1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)NCc1ccccc1F
InChIInChI=1S/C26H22FN3O5/c27-19-7-3-1-5-16(19)13-29-25(32)28-9-10-30-20-8-4-2-6-17(20)26(24(30)31)14-33-21-12-23-22(11-18(21)26)34-15-35-23/h1-8,11-12H,9-10,13-15H2,(H2,28,29,32)
InChIKeyQZDYPUYGMMLURE-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.08
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (PubChem CID 66642472) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
PubChem CID66642472
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)NCc1ccccc1F
InChIInChI=1S/C26H22FN3O5/c27-19-7-3-1-5-16(19)13-29-25(32)28-9-10-30-20-8-4-2-6-17(20)26(24(30)31)14-33-21-12-23-22(11-18(21)26)34-15-35-23/h1-8,11-12H,9-10,13-15H2,(H2,28,29,32)
InChIKeyQZDYPUYGMMLURE-UHFFFAOYSA-N
XLogP3.08
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylcarbamoylamino]propanoate
CID 66642322
1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642741
1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642360
1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 66642487
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642356
1-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 66642498
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 11999892
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]cyclopentanecarboxamide
CID 66642533
2,5-dimethyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]furan-3-carboxamide
CID 66642553
1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641983
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (CID 66642472) is 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is O=C(NCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The InChIKey is QZDYPUYGMMLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c27-19-7-3-1-5-16(19)13-29-25(32)28-9-10-30-20-8-4-2-6-17(20)26(24(30)31)14-33-21-12-23-22(11-18(21)26)34-15-35-23/h1-8,11-12H,9-10,13-15H2,(H2,28,29,32).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea has a molecular weight of 475.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is sourced from PubChem (CID 66642472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).