methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

C31H28FNO3 — CID 70683734

IUPACmethyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccc(F)cc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C31H28FNO3/c1-35-30(34)27-15-14-26(36-19-25-13-7-21-4-2-3-5-29(21)33-25)17-28(27)31(18-20-6-8-23(31)16-20)22-9-11-24(32)12-10-22/h2-5,7,9-15,17,20,23H,6,8,16,18-19H2,1H3/t20-,23-,31-/m0/s1
InChIKeyCMXZRDZNCIVRMD-ULCKYHQRSA-N
MW481.57 g/mol
LogP6.85
Rot. Bonds6

About methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70683734) has the molecular formula C31H28FNO3 and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70683734
Molecular FormulaC31H28FNO3
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Namemethyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccc(F)cc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C31H28FNO3/c1-35-30(34)27-15-14-26(36-19-25-13-7-21-4-2-3-5-29(21)33-25)17-28(27)31(18-20-6-8-23(31)16-20)22-9-11-24(32)12-10-22/h2-5,7,9-15,17,20,23H,6,8,16,18-19H2,1H3/t20-,23-,31-/m0/s1
InChIKeyCMXZRDZNCIVRMD-ULCKYHQRSA-N
XLogP6.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70683734) is methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccc(F)cc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is CMXZRDZNCIVRMD-ULCKYHQRSA-N. The full InChI is InChI=1S/C31H28FNO3/c1-35-30(34)27-15-14-26(36-19-25-13-7-21-4-2-3-5-29(21)33-25)17-28(27)31(18-20-6-8-23(31)16-20)22-9-11-24(32)12-10-22/h2-5,7,9-15,17,20,23H,6,8,16,18-19H2,1H3/t20-,23-,31-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 481.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70683734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).