6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

C42H40F2N4O5 — CID 71698182

IUPAC6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)c1
InChIInChI=1S/C42H40F2N4O5/c1-26-13-17-48(18-14-26)16-5-19-52-41-25-37-33(24-40(41)51-3)38(12-15-45-37)53-39-11-9-29(22-34(39)44)46-42(49)32-23-36(27-6-4-7-30(20-27)50-2)47-35-10-8-28(43)21-31(32)35/h4,6-12,15,20-26H,5,13-14,16-19H2,1-3H3,(H,46,49)
InChIKeyBGNDGDOLSKHSRL-UHFFFAOYSA-N
MW718.80 g/mol
LogP9.29
Rot. Bonds12

About 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71698182) has the molecular formula C42H40F2N4O5 and a molecular weight of 718.80 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71698182
Molecular FormulaC42H40F2N4O5
Molecular Weight718.80 g/mol
Exact Mass718.30
IUPAC Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)c1
InChIInChI=1S/C42H40F2N4O5/c1-26-13-17-48(18-14-26)16-5-19-52-41-25-37-33(24-40(41)51-3)38(12-15-45-37)53-39-11-9-29(22-34(39)44)46-42(49)32-23-36(27-6-4-7-30(20-27)50-2)47-35-10-8-28(43)21-31(32)35/h4,6-12,15,20-26H,5,13-14,16-19H2,1-3H3,(H,46,49)
InChIKeyBGNDGDOLSKHSRL-UHFFFAOYSA-N
XLogP9.29
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 71698182) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)c1.
What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is BGNDGDOLSKHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N4O5/c1-26-13-17-48(18-14-26)16-5-19-52-41-25-37-33(24-40(41)51-3)38(12-15-45-37)53-39-11-9-29(22-34(39)44)46-42(49)32-23-36(27-6-4-7-30(20-27)50-2)47-35-10-8-28(43)21-31(32)35/h4,6-12,15,20-26H,5,13-14,16-19H2,1-3H3,(H,46,49).
What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 718.80 g/mol, XLogP of 9.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71698182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).