1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea

C22H25N5O — CID 16748250

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H25N5O/c28-22(25-20-5-2-6-21-19(20)14-24-26-21)23-13-15-7-9-18(10-8-15)27-16-3-1-4-17(27)12-11-16/h2,5-10,14,16-17H,1,3-4,11-13H2,(H,24,26)(H2,23,25,28)/t16-,17+
InChIKeySIFSOERBJAQEEF-CALCHBBNSA-N
MW375.48 g/mol
LogP4.41
Rot. Bonds4

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16748250) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16748250
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H25N5O/c28-22(25-20-5-2-6-21-19(20)14-24-26-21)23-13-15-7-9-18(10-8-15)27-16-3-1-4-17(27)12-11-16/h2,5-10,14,16-17H,1,3-4,11-13H2,(H,24,26)(H2,23,25,28)/t16-,17+
InChIKeySIFSOERBJAQEEF-CALCHBBNSA-N
XLogP4.41
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea with MolForge

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Related Compounds

1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
N,N'-Di(1H-indazol-6-yl)thiourea
CID 3003797
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
A-795614
CID 11451659
1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16748249
1-{[4-(azepan-1-yl)-2-chlorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749244

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16748250) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is SIFSOERBJAQEEF-CALCHBBNSA-N. The full InChI is InChI=1S/C22H25N5O/c28-22(25-20-5-2-6-21-19(20)14-24-26-21)23-13-15-7-9-18(10-8-15)27-16-3-1-4-17(27)12-11-16/h2,5-10,14,16-17H,1,3-4,11-13H2,(H,24,26)(H2,23,25,28)/t16-,17+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 375.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16748250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).