1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea

C23H29FN3O+ — CID 50937969

IUPAC1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3O/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/p+1/t21-,22-/m1/s1
InChIKeyVRTWXMPXKIDZJL-FGZHOGPDSA-O
MW382.50 g/mol
LogP3.42
Rot. Bonds4

About 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea

1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea (PubChem CID 50937969) has the molecular formula C23H29FN3O+ and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
PubChem CID50937969
Molecular FormulaC23H29FN3O+
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3O/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/p+1/t21-,22-/m1/s1
InChIKeyVRTWXMPXKIDZJL-FGZHOGPDSA-O
XLogP3.42
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
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)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399659
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7399849

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea (CID 50937969) is 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is VRTWXMPXKIDZJL-FGZHOGPDSA-O. The full InChI is InChI=1S/C23H28FN3O/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/p+1/t21-,22-/m1/s1.
What are the key properties of 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea?
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 382.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 50937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).