(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H20FN3O4 — CID 98365308

IUPAC(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NCCc3ccccc3F)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20FN3O4/c24-17-4-2-1-3-13(17)9-10-25-18-8-7-16(12-19(18)27(30)31)26-22(28)20-14-5-6-15(11-14)21(20)23(26)29/h1-8,12,14-15,20-21,25H,9-11H2/t14-,15-,20-,21-/m0/s1
InChIKeyMRXPMRIJPJYVSC-PBFVBANWSA-N
MW421.43 g/mol
LogP3.70
Rot. Bonds6

About (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98365308) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98365308
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NCCc3ccccc3F)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20FN3O4/c24-17-4-2-1-3-13(17)9-10-25-18-8-7-16(12-19(18)27(30)31)26-22(28)20-14-5-6-15(11-14)21(20)23(26)29/h1-8,12,14-15,20-21,25H,9-11H2/t14-,15-,20-,21-/m0/s1
InChIKeyMRXPMRIJPJYVSC-PBFVBANWSA-N
XLogP3.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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

(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
(1R,2S,6R,7R)-4-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365005
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356
4-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5323407
(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775115
(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
(1R,2R,6R,7R)-4-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775262
(1R,2R,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775270
4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15992449
(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365281

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98365308) is (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NCCc3ccccc3F)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MRXPMRIJPJYVSC-PBFVBANWSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-17-4-2-1-3-13(17)9-10-25-18-8-7-16(12-19(18)27(30)31)26-22(28)20-14-5-6-15(11-14)21(20)23(26)29/h1-8,12,14-15,20-21,25H,9-11H2/t14-,15-,20-,21-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).