1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea

C22H24ClN5O — CID 22337581

IUPAC1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2C3CCCC2CC3)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H24ClN5O/c23-18-11-14(7-10-21(18)28-15-3-1-4-16(28)9-8-15)12-24-22(29)26-19-5-2-6-20-17(19)13-25-27-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,25,27)(H2,24,26,29)
InChIKeyZDTTUYJJORJBME-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.06
Rot. Bonds4

About 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 22337581) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID22337581
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2C3CCCC2CC3)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H24ClN5O/c23-18-11-14(7-10-21(18)28-15-3-1-4-16(28)9-8-15)12-24-22(29)26-19-5-2-6-20-17(19)13-25-27-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,25,27)(H2,24,26,29)
InChIKeyZDTTUYJJORJBME-UHFFFAOYSA-N
XLogP5.06
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea with MolForge

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Related Compounds

1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 22337705
1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 90937885
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 16749462
1-[(3-fluoro-4-piperidin-1-ylphenyl)methyl]-3-(1H-indazol-4-yl)urea
CID 11383021
4-(bromomethyl)-N-(1H-indazol-4-yl)benzamide
CID 102851224
1-(1H-indazol-4-yl)-3-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
CID 11626031
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate
CID 157484667
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-[2-(1H-indazol-4-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60933243
1-[3-(4-tert-butylphenyl)cyclohexyl]-3-(1H-indazol-4-yl)urea
CID 66551491

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 22337581) is 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2C3CCCC2CC3)c(Cl)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is ZDTTUYJJORJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-18-11-14(7-10-21(18)28-15-3-1-4-16(28)9-8-15)12-24-22(29)26-19-5-2-6-20-17(19)13-25-27-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,25,27)(H2,24,26,29).
What are the key properties of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 409.92 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 22337581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).