1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea

C27H29FN4O2 — CID 163743737

IUPAC1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1CCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCO2
InChIInChI=1S/C27H29FN4O2/c1-2-29-26(33)30-17-20-6-4-3-5-19(20)11-13-27-16-21-18-31-32(24-9-7-23(28)8-10-24)25(21)15-22(27)12-14-34-27/h3-10,15,18H,2,11-14,16-17H2,1H3,(H2,29,30,33)
InChIKeyLKAARZBOQKILMB-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.56
Rot. Bonds7

About 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea

1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea (PubChem CID 163743737) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea
PubChem CID163743737
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1CCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCO2
InChIInChI=1S/C27H29FN4O2/c1-2-29-26(33)30-17-20-6-4-3-5-19(20)11-13-27-16-21-18-31-32(24-9-7-23(28)8-10-24)25(21)15-22(27)12-14-34-27/h3-10,15,18H,2,11-14,16-17H2,1H3,(H2,29,30,33)
InChIKeyLKAARZBOQKILMB-UHFFFAOYSA-N
XLogP4.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylurea
CID 70689521
1-(3-fluorophenyl)-N-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164627847
[2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
CID 15604972
(5R)-5-[2-ethoxy-2-(2-methylphenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
CID 15605113
(5R)-5-(1,3-dihydro-2-benzofuran-1-ylmethyl)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
CID 15605298
1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl]-3-ethylurea
CID 59612762
[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate
CID 59612783
1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorophenyl]-3-ethylurea
CID 59612810
1-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-3-ethylurea
CID 59612827
[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
CID 66919558
[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
CID 66919559
2-[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]acetamide
CID 68043320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea (CID 163743737) is 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1CCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCO2.
What is the InChIKey of 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea?
The InChIKey is LKAARZBOQKILMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-2-29-26(33)30-17-20-6-4-3-5-19(20)11-13-27-16-21-18-31-32(24-9-7-23(28)8-10-24)25(21)15-22(27)12-14-34-27/h3-10,15,18H,2,11-14,16-17H2,1H3,(H2,29,30,33).
What are the key properties of 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea?
1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea has a molecular weight of 460.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[2-[1-(4-fluorophenyl)-6,7-dihydro-4H-furo[2,3-f]indazol-4a-yl]ethyl]phenyl]methyl]urea is sourced from PubChem (CID 163743737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).