(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H13FN2O4 — CID 11973992

IUPAC(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cc(F)c([N+](=O)[O-])c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,15-16H,7H2/t9-,10+,15+,16-
InChIKeyGNPMXOLOSNEMOG-RPCZKNTGSA-N
MW352.32 g/mol
LogP3.20
Rot. Bonds2

About (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11973992) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11973992
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cc(F)c([N+](=O)[O-])c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,15-16H,7H2/t9-,10+,15+,16-
InChIKeyGNPMXOLOSNEMOG-RPCZKNTGSA-N
XLogP3.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69106490
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333
4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163182769
4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2852684
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99652175

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11973992) is (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cc(F)c([N+](=O)[O-])c3ccccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GNPMXOLOSNEMOG-RPCZKNTGSA-N. The full InChI is InChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,15-16H,7H2/t9-,10+,15+,16-.
What are the key properties of (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 352.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11973992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).