(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C21H16N3O5+ — CID 7008666

IUPAC(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[NH+]1C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-16-15(20(26)22-21(16)27)17-14-7-2-1-4-11(14)8-9-23(17)18/h1-10,15-18H,(H,22,26,27)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyRXNOHIQAEWJFEK-MLHJIOFPSA-O
MW390.38 g/mol
LogP0.66
Rot. Bonds3

About (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 7008666) has the molecular formula C21H16N3O5+ and a molecular weight of 390.38 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID7008666
Molecular FormulaC21H16N3O5+
Molecular Weight390.38 g/mol
Exact Mass390.11
IUPAC Name(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[NH+]1C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-16-15(20(26)22-21(16)27)17-14-7-2-1-4-11(14)8-9-23(17)18/h1-10,15-18H,(H,22,26,27)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyRXNOHIQAEWJFEK-MLHJIOFPSA-O
XLogP0.66
TPSA110.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
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'}

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Related Compounds

(1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7086484
(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124779139
(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51451800
11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3728873
(2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 6584991
14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 5183569
(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124779624
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
[4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate
CID 3608877
(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98148884
(1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453804
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014480

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 7008666) is (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[NH+]1C=Cc3ccccc3[C@H]21.
What is the InChIKey of (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is RXNOHIQAEWJFEK-MLHJIOFPSA-O. The full InChI is InChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-16-15(20(26)22-21(16)27)17-14-7-2-1-4-11(14)8-9-23(17)18/h1-10,15-18H,(H,22,26,27)/p+1/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 390.38 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-11-(3-nitrobenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 7008666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).