[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone

C31H31FN4O3 — CID 46885289

IUPAC[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C31H31FN4O3/c1-21-17-23(7-8-25(21)31(37)36-11-15-39-16-12-36)29-19-33-28-4-2-3-26(30(28)34-29)22-5-6-24(27(32)18-22)20-35-9-13-38-14-10-35/h2-8,17-19H,9-16,20H2,1H3
InChIKeyPDNNOFTUQUSMHH-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.72
Rot. Bonds5

About [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone

[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 46885289) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone
PubChem CID46885289
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C31H31FN4O3/c1-21-17-23(7-8-25(21)31(37)36-11-15-39-16-12-36)29-19-33-28-4-2-3-26(30(28)34-29)22-5-6-24(27(32)18-22)20-35-9-13-38-14-10-35/h2-8,17-19H,9-16,20H2,1H3
InChIKeyPDNNOFTUQUSMHH-UHFFFAOYSA-N
XLogP4.72
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone (CID 46885289) is [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone is Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1.
What is the InChIKey of [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is PDNNOFTUQUSMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-21-17-23(7-8-25(21)31(37)36-11-15-39-16-12-36)29-19-33-28-4-2-3-26(30(28)34-29)22-5-6-24(27(32)18-22)20-35-9-13-38-14-10-35/h2-8,17-19H,9-16,20H2,1H3.
What are the key properties of [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
[4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 526.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46885289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).