ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione

C23H27FN2O3 — CID 144958240

IUPACethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
SMILESCC.O=C1c2ccccc2C(=O)c2c(NCCCN3CCOCC3)ccc(F)c21
InChIInChI=1S/C21H21FN2O3.C2H6/c22-16-6-7-17(23-8-3-9-24-10-12-27-13-11-24)19-18(16)20(25)14-4-1-2-5-15(14)21(19)26;1-2/h1-2,4-7,23H,3,8-13H2;1-2H3
InChIKeyNHZJXIRYXJUREJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.76
Rot. Bonds5

About ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione

ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione (PubChem CID 144958240) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Nameethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
PubChem CID144958240
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Nameethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
SMILESCC.O=C1c2ccccc2C(=O)c2c(NCCCN3CCOCC3)ccc(F)c21
InChIInChI=1S/C21H21FN2O3.C2H6/c22-16-6-7-17(23-8-3-9-24-10-12-27-13-11-24)19-18(16)20(25)14-4-1-2-5-15(14)21(19)26;1-2/h1-2,4-7,23H,3,8-13H2;1-2H3
InChIKeyNHZJXIRYXJUREJ-UHFFFAOYSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 118498985
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
CID 20579889
1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
CID 132525573
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
1,4-diamino-5-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 135182847
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2-methyl-N-(2-morpholin-4-ylethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 1179676
2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The IUPAC name of ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione (CID 144958240) is ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione.
What is the SMILES notation for ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The canonical SMILES for ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione is CC.O=C1c2ccccc2C(=O)c2c(NCCCN3CCOCC3)ccc(F)c21.
What is the InChIKey of ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
The InChIKey is NHZJXIRYXJUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3.C2H6/c22-16-6-7-17(23-8-3-9-24-10-12-27-13-11-24)19-18(16)20(25)14-4-1-2-5-15(14)21(19)26;1-2/h1-2,4-7,23H,3,8-13H2;1-2H3.
What are the key properties of ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione?
ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione has a molecular weight of 398.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione is sourced from PubChem (CID 144958240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).