1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C36H35F3N4O6 — CID 56933321

IUPAC1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)c(F)c3)ccnc2cc1OCC1(NC2CCOCC2)CC1
InChIInChI=1S/C36H35F3N4O6/c1-46-31-18-24-29(19-32(31)48-20-35(9-10-35)43-21-7-14-47-15-8-21)40-13-6-30(24)49-23-3-5-28(27(39)17-23)42-34(45)36(11-12-36)33(44)41-22-2-4-25(37)26(38)16-22/h2-6,13,16-19,21,43H,7-12,14-15,20H2,1H3,(H,41,44)(H,42,45)
InChIKeyHALLCJMURZQJLQ-UHFFFAOYSA-N
MW676.69 g/mol
LogP6.49
Rot. Bonds12

About 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 56933321) has the molecular formula C36H35F3N4O6 and a molecular weight of 676.69 g/mol. Its IUPAC name is 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID56933321
Molecular FormulaC36H35F3N4O6
Molecular Weight676.69 g/mol
Exact Mass676.25
IUPAC Name1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)c(F)c3)ccnc2cc1OCC1(NC2CCOCC2)CC1
InChIInChI=1S/C36H35F3N4O6/c1-46-31-18-24-29(19-32(31)48-20-35(9-10-35)43-21-7-14-47-15-8-21)40-13-6-30(24)49-23-3-5-28(27(39)17-23)42-34(45)36(11-12-36)33(44)41-22-2-4-25(37)26(38)16-22/h2-6,13,16-19,21,43H,7-12,14-15,20H2,1H3,(H,41,44)(H,42,45)
InChIKeyHALLCJMURZQJLQ-UHFFFAOYSA-N
XLogP6.49
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.69
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 56933321) is 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)c(F)c3)ccnc2cc1OCC1(NC2CCOCC2)CC1.
What is the InChIKey of 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is HALLCJMURZQJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O6/c1-46-31-18-24-29(19-32(31)48-20-35(9-10-35)43-21-7-14-47-15-8-21)40-13-6-30(24)49-23-3-5-28(27(39)17-23)42-34(45)36(11-12-36)33(44)41-22-2-4-25(37)26(38)16-22/h2-6,13,16-19,21,43H,7-12,14-15,20H2,1H3,(H,41,44)(H,42,45).
What are the key properties of 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 676.69 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-difluorophenyl)-1-N'-[2-fluoro-4-[6-methoxy-7-[[1-(oxan-4-ylamino)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 56933321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).