1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C31H31FN4O2 — CID 4023199

IUPAC1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H31FN4O2/c1-3-4-18-34(31(38)33-25-14-6-5-13-24(25)32)21-29(37)36-27-16-8-7-15-26(27)35-19-10-17-28(35)30(36)23-12-9-11-22(2)20-23/h5-17,19-20,30H,3-4,18,21H2,1-2H3,(H,33,38)
InChIKeyCSRONJSJAVGSGE-UHFFFAOYSA-N
MW510.61 g/mol
LogP6.70
Rot. Bonds7

About 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 4023199) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID4023199
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H31FN4O2/c1-3-4-18-34(31(38)33-25-14-6-5-13-24(25)32)21-29(37)36-27-16-8-7-15-26(27)35-19-10-17-28(35)30(36)23-12-9-11-22(2)20-23/h5-17,19-20,30H,3-4,18,21H2,1-2H3,(H,33,38)
InChIKeyCSRONJSJAVGSGE-UHFFFAOYSA-N
XLogP6.70
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 4023199) is 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is CSRONJSJAVGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-3-4-18-34(31(38)33-25-14-6-5-13-24(25)32)21-29(37)36-27-16-8-7-15-26(27)35-19-10-17-28(35)30(36)23-12-9-11-22(2)20-23/h5-17,19-20,30H,3-4,18,21H2,1-2H3,(H,33,38).
What are the key properties of 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 510.61 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 4023199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).