2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone

C25H19F5N4O2 — CID 170861212

IUPAC2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3c(F)c(F)c(F)c(F)c3F)n3cnc4ccccc4c23)CC1
InChIInChI=1S/C25H19F5N4O2/c1-32-6-8-33(9-7-32)11-17(35)14-10-16(34-12-31-15-5-3-2-4-13(15)24(14)34)25(36)18-19(26)21(28)23(30)22(29)20(18)27/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAULSZHXIDLOURG-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone

2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone (PubChem CID 170861212) has the molecular formula C25H19F5N4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone
PubChem CID170861212
Molecular FormulaC25H19F5N4O2
Molecular Weight502.44 g/mol
Exact Mass502.14
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone
SMILESCN1CCN(CC(=O)c2cc(C(=O)c3c(F)c(F)c(F)c(F)c3F)n3cnc4ccccc4c23)CC1
InChIInChI=1S/C25H19F5N4O2/c1-32-6-8-33(9-7-32)11-17(35)14-10-16(34-12-31-15-5-3-2-4-13(15)24(14)34)25(36)18-19(26)21(28)23(30)22(29)20(18)27/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAULSZHXIDLOURG-UHFFFAOYSA-N
XLogP3.84
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone (CID 170861212) is 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone is CN1CCN(CC(=O)c2cc(C(=O)c3c(F)c(F)c(F)c(F)c3F)n3cnc4ccccc4c23)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone?
The InChIKey is AULSZHXIDLOURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O2/c1-32-6-8-33(9-7-32)11-17(35)14-10-16(34-12-31-15-5-3-2-4-13(15)24(14)34)25(36)18-19(26)21(28)23(30)22(29)20(18)27/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone?
2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone has a molecular weight of 502.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[3-(2,3,4,5,6-pentafluorobenzoyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone is sourced from PubChem (CID 170861212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).