[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H34ClFN2O6 — CID 91153371

IUPAC[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccc(F)c(Cl)c3)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H34ClFN2O6/c1-36(2,3)46-33(41)30(26-11-9-24(10-12-26)23-7-5-4-6-8-23)21-39-34(42)45-35(43)40-18-17-25-13-14-28(19-27(25)22-40)44-29-15-16-32(38)31(37)20-29/h4-16,19-20,30H,17-18,21-22H2,1-3H3,(H,39,42)
InChIKeyKSDUIQPHSVMKDM-UHFFFAOYSA-N
MW645.13 g/mol
LogP8.27
Rot. Bonds7

About [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91153371) has the molecular formula C36H34ClFN2O6 and a molecular weight of 645.13 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91153371
Molecular FormulaC36H34ClFN2O6
Molecular Weight645.13 g/mol
Exact Mass644.21
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccc(F)c(Cl)c3)cc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H34ClFN2O6/c1-36(2,3)46-33(41)30(26-11-9-24(10-12-26)23-7-5-4-6-8-23)21-39-34(42)45-35(43)40-18-17-25-13-14-28(19-27(25)22-40)44-29-15-16-32(38)31(37)20-29/h4-16,19-20,30H,17-18,21-22H2,1-3H3,(H,39,42)
InChIKeyKSDUIQPHSVMKDM-UHFFFAOYSA-N
XLogP8.27
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.13
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91153371) is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(Oc3ccc(F)c(Cl)c3)cc2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KSDUIQPHSVMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFN2O6/c1-36(2,3)46-33(41)30(26-11-9-24(10-12-26)23-7-5-4-6-8-23)21-39-34(42)45-35(43)40-18-17-25-13-14-28(19-27(25)22-40)44-29-15-16-32(38)31(37)20-29/h4-16,19-20,30H,17-18,21-22H2,1-3H3,(H,39,42).
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 645.13 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-(3-chloro-4-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91153371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).