1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea

C45H44F2N14O3 — CID 159231736

IUPAC1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cnc3c(NCCCCO)nc4ccc(F)cc4n23)cc1.CNC(=O)Nc1ccc(-c2cnc3c(NCc4cnn(C)c4)nc4ccc(F)cc4n23)cc1
InChIInChI=1S/C23H21FN8O.C22H23FN6O2/c1-25-23(33)29-17-6-3-15(4-7-17)20-12-27-22-21(26-10-14-11-28-31(2)13-14)30-18-8-5-16(24)9-19(18)32(20)22;1-24-22(31)27-16-7-4-14(5-8-16)19-13-26-21-20(25-10-2-3-11-30)28-17-9-6-15(23)12-18(17)29(19)21/h3-9,11-13H,10H2,1-2H3,(H,26,30)(H2,25,29,33);4-9,12-13,30H,2-3,10-11H2,1H3,(H,25,28)(H2,24,27,31)
InChIKeyKSZLCIOSHNKVTE-UHFFFAOYSA-N
MW866.94 g/mol
LogP7.41
Rot. Bonds12

About 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea

1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea (PubChem CID 159231736) has the molecular formula C45H44F2N14O3 and a molecular weight of 866.94 g/mol. Its IUPAC name is 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea
PubChem CID159231736
Molecular FormulaC45H44F2N14O3
Molecular Weight866.94 g/mol
Exact Mass866.37
IUPAC Name1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cnc3c(NCCCCO)nc4ccc(F)cc4n23)cc1.CNC(=O)Nc1ccc(-c2cnc3c(NCc4cnn(C)c4)nc4ccc(F)cc4n23)cc1
InChIInChI=1S/C23H21FN8O.C22H23FN6O2/c1-25-23(33)29-17-6-3-15(4-7-17)20-12-27-22-21(26-10-14-11-28-31(2)13-14)30-18-8-5-16(24)9-19(18)32(20)22;1-24-22(31)27-16-7-4-14(5-8-16)19-13-26-21-20(25-10-2-3-11-30)28-17-9-6-15(23)12-18(17)29(19)21/h3-9,11-13H,10H2,1-2H3,(H,26,30)(H2,25,29,33);4-9,12-13,30H,2-3,10-11H2,1H3,(H,25,28)(H2,24,27,31)
InChIKeyKSZLCIOSHNKVTE-UHFFFAOYSA-N
XLogP7.41
TPSA204.75 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.94
LogP ≤ 57.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea (CID 159231736) is 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cnc3c(NCCCCO)nc4ccc(F)cc4n23)cc1.CNC(=O)Nc1ccc(-c2cnc3c(NCc4cnn(C)c4)nc4ccc(F)cc4n23)cc1.
What is the InChIKey of 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?
The InChIKey is KSZLCIOSHNKVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O.C22H23FN6O2/c1-25-23(33)29-17-6-3-15(4-7-17)20-12-27-22-21(26-10-14-11-28-31(2)13-14)30-18-8-5-16(24)9-19(18)32(20)22;1-24-22(31)27-16-7-4-14(5-8-16)19-13-26-21-20(25-10-2-3-11-30)28-17-9-6-15(23)12-18(17)29(19)21/h3-9,11-13H,10H2,1-2H3,(H,26,30)(H2,25,29,33);4-9,12-13,30H,2-3,10-11H2,1H3,(H,25,28)(H2,24,27,31).
What are the key properties of 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?
1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea has a molecular weight of 866.94 g/mol, XLogP of 7.41, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-fluoro-4-(4-hydroxybutylamino)imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea;1-[4-[8-fluoro-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea is sourced from PubChem (CID 159231736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).