1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea

C21H25FN3O+ — CID 7402606

IUPAC1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/p+1/t18?,19-,20+
InChIKeyHICPRSDNLBMCPV-IHWFROFDSA-O
MW354.45 g/mol
LogP2.73
Rot. Bonds4

About 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea (PubChem CID 7402606) has the molecular formula C21H25FN3O+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
PubChem CID7402606
Molecular FormulaC21H25FN3O+
Molecular Weight354.45 g/mol
Exact Mass354.20
IUPAC Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/p+1/t18?,19-,20+
InChIKeyHICPRSDNLBMCPV-IHWFROFDSA-O
XLogP2.73
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea with MolForge

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Related Compounds

1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399659
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 7389556
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
N-[(1S,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 11902322
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(azetidin-3-yl)-3-phenylurea
CID 66185847

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea (CID 7402606) is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The InChIKey is HICPRSDNLBMCPV-IHWFROFDSA-O. The full InChI is InChI=1S/C21H24FN3O/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/p+1/t18?,19-,20+.
What are the key properties of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea has a molecular weight of 354.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea is sourced from PubChem (CID 7402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).