methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate

C23H23Cl2FN2O2S — CID 144849945

IUPACmethyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H23Cl2FN2O2S/c1-30-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)31-19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18?/m0/s1
InChIKeyJZJWMJAMHFSNPS-ZENAZSQFSA-N
MW481.42 g/mol
LogP5.76
Rot. Bonds6

About methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate

methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate (PubChem CID 144849945) has the molecular formula C23H23Cl2FN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
PubChem CID144849945
Molecular FormulaC23H23Cl2FN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.08
IUPAC Namemethyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H23Cl2FN2O2S/c1-30-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)31-19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18?/m0/s1
InChIKeyJZJWMJAMHFSNPS-ZENAZSQFSA-N
XLogP5.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate (CID 144849945) is methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The InChIKey is JZJWMJAMHFSNPS-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O2S/c1-30-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)31-19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18?/m0/s1.
What are the key properties of methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate has a molecular weight of 481.42 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 144849945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).