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

C35H31FN2O4 — CID 118928374

IUPACmethyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2F)C3)c1
InChIInChI=1S/C35H31FN2O4/c1-42-35(41)24-11-7-10-23(18-24)26-15-14-25(20-37-33(39)30-19-29(30)22-8-3-2-4-9-22)31-21-38(17-16-27(26)31)34(40)28-12-5-6-13-32(28)36/h2-15,18,29-30H,16-17,19-21H2,1H3,(H,37,39)
InChIKeyAYDHTFPAOSEXGX-UHFFFAOYSA-N
MW562.64 g/mol
LogP5.90
Rot. Bonds7

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

methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118928374) has the molecular formula C35H31FN2O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118928374
Molecular FormulaC35H31FN2O4
Molecular Weight562.64 g/mol
Exact Mass562.23
IUPAC Namemethyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2F)C3)c1
InChIInChI=1S/C35H31FN2O4/c1-42-35(41)24-11-7-10-23(18-24)26-15-14-25(20-37-33(39)30-19-29(30)22-8-3-2-4-9-22)31-21-38(17-16-27(26)31)34(40)28-12-5-6-13-32(28)36/h2-15,18,29-30H,16-17,19-21H2,1H3,(H,37,39)
InChIKeyAYDHTFPAOSEXGX-UHFFFAOYSA-N
XLogP5.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118928374) is methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2F)C3)c1.
What is the InChIKey of methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is AYDHTFPAOSEXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O4/c1-42-35(41)24-11-7-10-23(18-24)26-15-14-25(20-37-33(39)30-19-29(30)22-8-3-2-4-9-22)31-21-38(17-16-27(26)31)34(40)28-12-5-6-13-32(28)36/h2-15,18,29-30H,16-17,19-21H2,1H3,(H,37,39).
What are the key properties of methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 562.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluorobenzoyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).