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

C22H24ClN5O — CID 16749354

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)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)/t15-,16+
InChIKeyZDTTUYJJORJBME-IYBDPMFKSA-N
MW409.92 g/mol
LogP5.06
Rot. Bonds4

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

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749354) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749354
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)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)/t15-,16+
InChIKeyZDTTUYJJORJBME-IYBDPMFKSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749354) is 1-[[4-[(1R,5S)-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-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(Cl)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is ZDTTUYJJORJBME-IYBDPMFKSA-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)/t15-,16+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-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-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).