4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide

C30H27FN4O3 — CID 52943804

IUPAC4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide
SMILESCOc1cccc(C#Cc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2OC2CCN(C)CC2)c1
InChIInChI=1S/C30H27FN4O3/c1-35-16-14-24(15-17-35)38-30-27(12-6-20-4-3-5-25(18-20)37-2)33-26-13-11-23(19-28(26)34-30)32-29(36)21-7-9-22(31)10-8-21/h3-5,7-11,13,18-19,24H,14-17H2,1-2H3,(H,32,36)
InChIKeyJNHCNTBUSPSWFS-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.90
Rot. Bonds5

About 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide

4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide (PubChem CID 52943804) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide
PubChem CID52943804
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide
SMILESCOc1cccc(C#Cc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2OC2CCN(C)CC2)c1
InChIInChI=1S/C30H27FN4O3/c1-35-16-14-24(15-17-35)38-30-27(12-6-20-4-3-5-25(18-20)37-2)33-26-13-11-23(19-28(26)34-30)32-29(36)21-7-9-22(31)10-8-21/h3-5,7-11,13,18-19,24H,14-17H2,1-2H3,(H,32,36)
InChIKeyJNHCNTBUSPSWFS-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide (CID 52943804) is 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide is COc1cccc(C#Cc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2OC2CCN(C)CC2)c1.
What is the InChIKey of 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide?
The InChIKey is JNHCNTBUSPSWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-35-16-14-24(15-17-35)38-30-27(12-6-20-4-3-5-25(18-20)37-2)33-26-13-11-23(19-28(26)34-30)32-29(36)21-7-9-22(31)10-8-21/h3-5,7-11,13,18-19,24H,14-17H2,1-2H3,(H,32,36).
What are the key properties of 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide?
4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide has a molecular weight of 510.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[2-(3-methoxyphenyl)ethynyl]-3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]benzamide is sourced from PubChem (CID 52943804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).