1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C30H23FN4O5 — CID 139350659

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cnoc1
InChIInChI=1S/C30H23FN4O5/c1-38-27-15-25-24(14-23(27)18-16-33-39-17-18)26(10-13-32-25)40-22-8-6-21(7-9-22)35-29(37)30(11-12-30)28(36)34-20-4-2-19(31)3-5-20/h2-10,13-17H,11-12H2,1H3,(H,34,36)(H,35,37)
InChIKeyZZJQPZAMXQRRQB-UHFFFAOYSA-N
MW538.54 g/mol
LogP6.19
Rot. Bonds8

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350659) has the molecular formula C30H23FN4O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID139350659
Molecular FormulaC30H23FN4O5
Molecular Weight538.54 g/mol
Exact Mass538.17
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cnoc1
InChIInChI=1S/C30H23FN4O5/c1-38-27-15-25-24(14-23(27)18-16-33-39-17-18)26(10-13-32-25)40-22-8-6-21(7-9-22)35-29(37)30(11-12-30)28(36)34-20-4-2-19(31)3-5-20/h2-10,13-17H,11-12H2,1H3,(H,34,36)(H,35,37)
InChIKeyZZJQPZAMXQRRQB-UHFFFAOYSA-N
XLogP6.19
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350659) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1cnoc1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ZZJQPZAMXQRRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O5/c1-38-27-15-25-24(14-23(27)18-16-33-39-17-18)26(10-13-32-25)40-22-8-6-21(7-9-22)35-29(37)30(11-12-30)28(36)34-20-4-2-19(31)3-5-20/h2-10,13-17H,11-12H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 538.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1,2-oxazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).