1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C33H33FN4O7 — CID 71466000

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OCCCCCC(=O)NO
InChIInChI=1S/C33H33FN4O7/c1-43-28-20-26-25(19-29(28)44-18-4-2-3-5-30(39)38-42)27(14-17-35-26)45-24-12-10-23(11-13-24)37-32(41)33(15-16-33)31(40)36-22-8-6-21(34)7-9-22/h6-14,17,19-20,42H,2-5,15-16,18H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyMPGOLCXQPNMKTD-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.98
Rot. Bonds14

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 71466000) has the molecular formula C33H33FN4O7 and a molecular weight of 616.65 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID71466000
Molecular FormulaC33H33FN4O7
Molecular Weight616.65 g/mol
Exact Mass616.23
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OCCCCCC(=O)NO
InChIInChI=1S/C33H33FN4O7/c1-43-28-20-26-25(19-29(28)44-18-4-2-3-5-30(39)38-42)27(14-17-35-26)45-24-12-10-23(11-13-24)37-32(41)33(15-16-33)31(40)36-22-8-6-21(34)7-9-22/h6-14,17,19-20,42H,2-5,15-16,18H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyMPGOLCXQPNMKTD-UHFFFAOYSA-N
XLogP5.98
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 71466000) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OCCCCCC(=O)NO.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is MPGOLCXQPNMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O7/c1-43-28-20-26-25(19-29(28)44-18-4-2-3-5-30(39)38-42)27(14-17-35-26)45-24-12-10-23(11-13-24)37-32(41)33(15-16-33)31(40)36-22-8-6-21(34)7-9-22/h6-14,17,19-20,42H,2-5,15-16,18H2,1H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 616.65 g/mol, XLogP of 5.98, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71466000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).