1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H27FN4O7 — CID 139350032

About 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350032) has the molecular formula C30H27FN4O7 and a molecular weight of 574.57 g/mol. Its IUPAC name is 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139350032
• Molecular Formula: C30H27FN4O7
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(NOC[C@@H](O)CO)c1ccc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2c1
• InChI: InChI=1S/C30H27FN4O7/c31-19-2-4-20(5-3-19)33-28(39)30(12-13-30)29(40)34-21-6-8-23(9-7-21)42-26-11-14-32-25-15-18(1-10-24(25)26)27(38)35-41-17-22(37)16-36/h1-11,14-15,22,36-37H,12-13,16-17H2,(H,33,39)(H,34,40)(H,35,38)/t22-/m0/s1
• InChIKey: VRRYNCFIBHLIDU-QFIPXVFZSA-N
• XLogP: 3.54
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350032) is 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(NOC[C@@H](O)CO)c1ccc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2c1.

What is the InChIKey of 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is VRRYNCFIBHLIDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27FN4O7/c31-19-2-4-20(5-3-19)33-28(39)30(12-13-30)29(40)34-21-6-8-23(9-7-21)42-26-11-14-32-25-15-18(1-10-24(25)26)27(38)35-41-17-22(37)16-36/h1-11,14-15,22,36-37H,12-13,16-17H2,(H,33,39)(H,34,40)(H,35,38)/t22-/m0/s1.

What are the key properties of 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 574.57 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).