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

C21H19FN2O8 — CID 45101284

IUPACN-[(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
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)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)/t11-,13+,14+,16-,17-,18+/m0/s1
InChIKeyMFQACLIVXVLZLA-MPVCZWSVSA-N
MW446.39 g/mol
LogP-0.65
Rot. Bonds2

About 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

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 (PubChem CID 45101284) has the molecular formula C21H19FN2O8 and a molecular weight of 446.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID45101284
Molecular FormulaC21H19FN2O8
Molecular Weight446.39 g/mol
Exact Mass446.11
IUPAC NameN-[(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
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)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)/t11-,13+,14+,16-,17-,18+/m0/s1
InChIKeyMFQACLIVXVLZLA-MPVCZWSVSA-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Narciclasine
CID 72376
(+)-Pancratistatin
CID 441597
Phenpanstatin
CID 10502697
cis-Dihydronarciclasine
CID 436050
Trans-Dihydrolycoricidine
CID 454239
1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 609635
Lycoricidin-A
CID 619061
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 24769158
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 24956202
[(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 24956203
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
CID 24956204
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] 2-methylpropanoate
CID 24956205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is MFQACLIVXVLZLA-MPVCZWSVSA-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)/t11-,13+,14+,16-,17-,18+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 45101284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).