6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one

C22H18F2N2O2 — CID 155930043

IUPAC6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one
SMILESCc1ccccc1-c1c2cc(F)c(=O)cc-2oc2cc(NCCN)c(F)cc12
InChIInChI=1S/C22H18F2N2O2/c1-12-4-2-3-5-13(12)22-14-8-16(23)18(26-7-6-25)10-20(14)28-21-11-19(27)17(24)9-15(21)22/h2-5,8-11,26H,6-7,25H2,1H3
InChIKeyZNEHHYUAHLVYCF-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.52
Rot. Bonds4

About 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one

6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one (PubChem CID 155930043) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one.

Molecular Properties

Compound Name6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one
PubChem CID155930043
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one
SMILESCc1ccccc1-c1c2cc(F)c(=O)cc-2oc2cc(NCCN)c(F)cc12
InChIInChI=1S/C22H18F2N2O2/c1-12-4-2-3-5-13(12)22-14-8-16(23)18(26-7-6-25)10-20(14)28-21-11-19(27)17(24)9-15(21)22/h2-5,8-11,26H,6-7,25H2,1H3
InChIKeyZNEHHYUAHLVYCF-UHFFFAOYSA-N
XLogP4.52
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
CID 102140076
2-(2-methylphenyl)chromen-4-one
CID 776385
7-methyl-2-(2-methylphenyl)chromen-4-one
CID 4038144
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464
N'-(2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130589219
diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
CID 144765228
4-(2-aminoethylamino)chromen-2-one
CID 119085544
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
4-fluoro-N-[2-(2-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568714
N-[2-(2-fluorophenyl)-4-oxochromen-6-yl]-2-methylbenzamide
CID 18568712
5-amino-2-[2-(propylamino)phenyl]chromen-4-one
CID 70365232

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one?
The IUPAC name of 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one (CID 155930043) is 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one.
What is the SMILES notation for 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one?
The canonical SMILES for 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one is Cc1ccccc1-c1c2cc(F)c(=O)cc-2oc2cc(NCCN)c(F)cc12.
What is the InChIKey of 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one?
The InChIKey is ZNEHHYUAHLVYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-12-4-2-3-5-13(12)22-14-8-16(23)18(26-7-6-25)10-20(14)28-21-11-19(27)17(24)9-15(21)22/h2-5,8-11,26H,6-7,25H2,1H3.
What are the key properties of 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one?
6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one has a molecular weight of 380.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one is sourced from PubChem (CID 155930043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).