methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C35H33FN2O3 — CID 118928269

IUPACmethyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C35H33FN2O3/c1-41-35(40)26-9-5-8-25(18-26)29-15-12-27(20-37-34(39)32-19-31(32)24-6-3-2-4-7-24)33-22-38(17-16-30(29)33)21-23-10-13-28(36)14-11-23/h2-15,18,31-32H,16-17,19-22H2,1H3,(H,37,39)
InChIKeyDNSJGLKAEQTJEL-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.26
Rot. Bonds8

About methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118928269) has the molecular formula C35H33FN2O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118928269
Molecular FormulaC35H33FN2O3
Molecular Weight548.66 g/mol
Exact Mass548.25
IUPAC Namemethyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C35H33FN2O3/c1-41-35(40)26-9-5-8-25(18-26)29-15-12-27(20-37-34(39)32-19-31(32)24-6-3-2-4-7-24)33-22-38(17-16-30(29)33)21-23-10-13-28(36)14-11-23/h2-15,18,31-32H,16-17,19-22H2,1H3,(H,37,39)
InChIKeyDNSJGLKAEQTJEL-UHFFFAOYSA-N
XLogP6.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118928269) is methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1.
What is the InChIKey of methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is DNSJGLKAEQTJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O3/c1-41-35(40)26-9-5-8-25(18-26)29-15-12-27(20-37-34(39)32-19-31(32)24-6-3-2-4-7-24)33-22-38(17-16-30(29)33)21-23-10-13-28(36)14-11-23/h2-15,18,31-32H,16-17,19-22H2,1H3,(H,37,39).
What are the key properties of methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 548.66 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-fluorophenyl)methyl]-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).