1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

C39H35BrFN5O5 — CID 71498154

IUPAC1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35BrFN5O5/c1-49-35-23-29-31(24-36(35)50-21-7-20-45-18-5-2-6-19-45)42-17-16-33(29)51-34-15-12-26(22-30(34)41)43-39(48)37-38(47)28-8-3-4-9-32(28)46(44-37)27-13-10-25(40)11-14-27/h3-4,8-17,22-24H,2,5-7,18-21H2,1H3,(H,43,48)
InChIKeyQVRRVDVQZFLJPI-UHFFFAOYSA-N
MW752.64 g/mol
LogP8.14
Rot. Bonds11

About 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (PubChem CID 71498154) has the molecular formula C39H35BrFN5O5 and a molecular weight of 752.64 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
PubChem CID71498154
Molecular FormulaC39H35BrFN5O5
Molecular Weight752.64 g/mol
Exact Mass751.18
IUPAC Name1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35BrFN5O5/c1-49-35-23-29-31(24-36(35)50-21-7-20-45-18-5-2-6-19-45)42-17-16-33(29)51-34-15-12-26(22-30(34)41)43-39(48)37-38(47)28-8-3-4-9-32(28)46(44-37)27-13-10-25(40)11-14-27/h3-4,8-17,22-24H,2,5-7,18-21H2,1H3,(H,43,48)
InChIKeyQVRRVDVQZFLJPI-UHFFFAOYSA-N
XLogP8.14
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.64
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (CID 71498154) is 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The InChIKey is QVRRVDVQZFLJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrFN5O5/c1-49-35-23-29-31(24-36(35)50-21-7-20-45-18-5-2-6-19-45)42-17-16-33(29)51-34-15-12-26(22-30(34)41)43-39(48)37-38(47)28-8-3-4-9-32(28)46(44-37)27-13-10-25(40)11-14-27/h3-4,8-17,22-24H,2,5-7,18-21H2,1H3,(H,43,48).
What are the key properties of 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide has a molecular weight of 752.64 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).