7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one

C20H23BrN4O2 — CID 50756999

IUPAC7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESCN1CCN(C(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)CC1
InChIInChI=1S/C20H23BrN4O2/c1-22-10-12-23(13-11-22)19(26)5-3-9-25-18-14-15(21)6-7-16(18)24-8-2-4-17(24)20(25)27/h2,4,6-8,14H,3,5,9-13H2,1H3
InChIKeyGFXHWUDNSGVRCB-UHFFFAOYSA-N
MW431.33 g/mol
LogP2.57
Rot. Bonds4

About 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one

7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 50756999) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID50756999
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESCN1CCN(C(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)CC1
InChIInChI=1S/C20H23BrN4O2/c1-22-10-12-23(13-11-22)19(26)5-3-9-25-18-14-15(21)6-7-16(18)24-8-2-4-17(24)20(25)27/h2,4,6-8,14H,3,5,9-13H2,1H3
InChIKeyGFXHWUDNSGVRCB-UHFFFAOYSA-N
XLogP2.57
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one (CID 50756999) is 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one is CN1CCN(C(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)CC1.
What is the InChIKey of 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is GFXHWUDNSGVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-22-10-12-23(13-11-22)19(26)5-3-9-25-18-14-15(21)6-7-16(18)24-8-2-4-17(24)20(25)27/h2,4,6-8,14H,3,5,9-13H2,1H3.
What are the key properties of 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one?
7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 431.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 50756999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).