(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C20H13ClN2O5 — CID 7313393

IUPAC(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H13ClN2O5/c21-13-6-5-9(7-14(13)23(27)28)22-19(25)17-12-8-15(24)16(18(17)20(22)26)11-4-2-1-3-10(11)12/h1-7,12,16-18H,8H2/t12-,16+,17-,18+/m0/s1
InChIKeyZXEWWXJSZFWEBU-PSMGESJCSA-N
MW396.79 g/mol
LogP3.21
Rot. Bonds2

About (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 7313393) has the molecular formula C20H13ClN2O5 and a molecular weight of 396.79 g/mol. Its IUPAC name is (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID7313393
Molecular FormulaC20H13ClN2O5
Molecular Weight396.79 g/mol
Exact Mass396.05
IUPAC Name(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H13ClN2O5/c21-13-6-5-9(7-14(13)23(27)28)22-19(25)17-12-8-15(24)16(18(17)20(22)26)11-4-2-1-3-10(11)12/h1-7,12,16-18H,8H2/t12-,16+,17-,18+/m0/s1
InChIKeyZXEWWXJSZFWEBU-PSMGESJCSA-N
XLogP3.21
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione with MolForge

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Related Compounds

(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723124
(1S,8R,9S,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 6582131
(1R,8S,9R,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 21311324
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
(1S,8R,9R,13R)-11-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11900549
(1R,8R,9S,13R)-11-(4-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124792843
(1R,8R,9S,13S)-11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723609
(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98244848
11-(4-acetylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 51064273
(1S,8R,9R,13S)-11-(4-ethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11892086
4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3816481
(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 21481119

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 7313393) is (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is O=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is ZXEWWXJSZFWEBU-PSMGESJCSA-N. The full InChI is InChI=1S/C20H13ClN2O5/c21-13-6-5-9(7-14(13)23(27)28)22-19(25)17-12-8-15(24)16(18(17)20(22)26)11-4-2-1-3-10(11)12/h1-7,12,16-18H,8H2/t12-,16+,17-,18+/m0/s1.
What are the key properties of (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 396.79 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 7313393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).