1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H32F2N4O6S — CID 155184758

IUPAC1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC1CCSC1=O
InChIInChI=1S/C34H32F2N4O6S/c1-44-29-18-23-26(19-30(29)45-15-2-13-37-25-10-16-47-31(25)41)38-14-9-27(23)46-28-8-7-22(17-24(28)36)40-33(43)34(11-12-34)32(42)39-21-5-3-20(35)4-6-21/h3-9,14,17-19,25,37H,2,10-13,15-16H2,1H3,(H,39,42)(H,40,43)
InChIKeyIPNZPFPDFXGFRR-UHFFFAOYSA-N
MW662.72 g/mol
LogP6.06
Rot. Bonds13

About 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155184758) has the molecular formula C34H32F2N4O6S and a molecular weight of 662.72 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID155184758
Molecular FormulaC34H32F2N4O6S
Molecular Weight662.72 g/mol
Exact Mass662.20
IUPAC Name1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC1CCSC1=O
InChIInChI=1S/C34H32F2N4O6S/c1-44-29-18-23-26(19-30(29)45-15-2-13-37-25-10-16-47-31(25)41)38-14-9-27(23)46-28-8-7-22(17-24(28)36)40-33(43)34(11-12-34)32(42)39-21-5-3-20(35)4-6-21/h3-9,14,17-19,25,37H,2,10-13,15-16H2,1H3,(H,39,42)(H,40,43)
InChIKeyIPNZPFPDFXGFRR-UHFFFAOYSA-N
XLogP6.06
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155184758) is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC1CCSC1=O.
What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is IPNZPFPDFXGFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O6S/c1-44-29-18-23-26(19-30(29)45-15-2-13-37-25-10-16-47-31(25)41)38-14-9-27(23)46-28-8-7-22(17-24(28)36)40-33(43)34(11-12-34)32(42)39-21-5-3-20(35)4-6-21/h3-9,14,17-19,25,37H,2,10-13,15-16H2,1H3,(H,39,42)(H,40,43).
What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 662.72 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155184758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).