4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide

C21H19FN2O8 — CID 75090064

IUPAC4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
SMILESO=C(NC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C12)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O8/c22-8-3-1-7(2-4-8)20(29)23-13-11-9-5-10-19(32-6-31-10)15(25)12(9)21(30)24-14(11)17(27)18(28)16(13)26/h1-5,11,13-14,16-18,25-28H,6H2,(H,23,29)(H,24,30)
InChIKeyMFQACLIVXVLZLA-UHFFFAOYSA-N
MW446.39 g/mol
LogP-0.65
Rot. Bonds2

About 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide

4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide (PubChem CID 75090064) has the molecular formula C21H19FN2O8 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
PubChem CID75090064
Molecular FormulaC21H19FN2O8
Molecular Weight446.39 g/mol
Exact Mass446.11
IUPAC Name4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
SMILESO=C(NC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C12)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O8/c22-8-3-1-7(2-4-8)20(29)23-13-11-9-5-10-19(32-6-31-10)15(25)12(9)21(30)24-14(11)17(27)18(28)16(13)26/h1-5,11,13-14,16-18,25-28H,6H2,(H,23,29)(H,24,30)
InChIKeyMFQACLIVXVLZLA-UHFFFAOYSA-N
XLogP-0.65
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide with MolForge

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Related Compounds

N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-fluorobenzamide
CID 45101284
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
CID 89477231
N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide
CID 163748612
N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
CID 143932856
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide
CID 67162421
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide
CID 58275655
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 53380920
N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
CID 162545021
[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate
CID 71533609
(2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-piperidin-1-yl-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 70919157

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide?
The IUPAC name of 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide (CID 75090064) is 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide is O=C(NC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide?
The InChIKey is MFQACLIVXVLZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O8/c22-8-3-1-7(2-4-8)20(29)23-13-11-9-5-10-19(32-6-31-10)15(25)12(9)21(30)24-14(11)17(27)18(28)16(13)26/h1-5,11,13-14,16-18,25-28H,6H2,(H,23,29)(H,24,30).
What are the key properties of 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide?
4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide has a molecular weight of 446.39 g/mol, XLogP of -0.65, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide is sourced from PubChem (CID 75090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).