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

C22H24BrN5O — CID 16748252

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

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16748252) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea
• PubChem CID: 16748252
• Molecular Formula: C22H24BrN5O
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.12
• IUPAC Name: 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea
• SMILES: O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(Br)c1)Nc1cccc2[nH]ncc12
• InChI: InChI=1S/C22H24BrN5O/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+
• InChIKey: LOEDWAOUYWWCQO-IYBDPMFKSA-N
• XLogP: 5.17
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea?

The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16748252) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]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-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea?

The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(Br)c1)Nc1cccc2[nH]ncc12.

What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea?

The InChIKey is LOEDWAOUYWWCQO-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H24BrN5O/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-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea?

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 454.37 g/mol, XLogP of 5.17, 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-bromophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16748252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).