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

C29H23F3N4O2 — CID 5218192

IUPAC1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESO=C(Nc1ccc(F)cc1F)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C29H23F3N4O2/c30-19-9-7-18(8-10-19)28-26-6-3-15-34(26)24-4-1-2-5-25(24)36(28)27(37)17-35(21-12-13-21)29(38)33-23-14-11-20(31)16-22(23)32/h1-11,14-16,21,28H,12-13,17H2,(H,33,38)
InChIKeyUPMZHMGJMBLIFB-UHFFFAOYSA-N
MW516.52 g/mol
LogP6.03
Rot. Bonds5

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

1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 5218192) has the molecular formula C29H23F3N4O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID5218192
Molecular FormulaC29H23F3N4O2
Molecular Weight516.52 g/mol
Exact Mass516.18
IUPAC Name1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESO=C(Nc1ccc(F)cc1F)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C29H23F3N4O2/c30-19-9-7-18(8-10-19)28-26-6-3-15-34(26)24-4-1-2-5-25(24)36(28)27(37)17-35(21-12-13-21)29(38)33-23-14-11-20(31)16-22(23)32/h1-11,14-16,21,28H,12-13,17H2,(H,33,38)
InChIKeyUPMZHMGJMBLIFB-UHFFFAOYSA-N
XLogP6.03
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 5218192) is 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is O=C(Nc1ccc(F)cc1F)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is UPMZHMGJMBLIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2/c30-19-9-7-18(8-10-19)28-26-6-3-15-34(26)24-4-1-2-5-25(24)36(28)27(37)17-35(21-12-13-21)29(38)33-23-14-11-20(31)16-22(23)32/h1-11,14-16,21,28H,12-13,17H2,(H,33,38).
What are the key properties of 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 516.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 5218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).