(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C17H14N4O4 — CID 23397928

IUPAC(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H](CN3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H14N4O4/c22-16-15-12-7-9(8-18-12)19(15)17(23)20(16)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15,18H,7-8H2/t9-,12-,15+/m0/s1
InChIKeyYKSLCDPGPPDZKS-ONENECBXSA-N
MW338.32 g/mol
LogP1.63
Rot. Bonds2

About (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23397928) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23397928
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H](CN3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H14N4O4/c22-16-15-12-7-9(8-18-12)19(15)17(23)20(16)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15,18H,7-8H2/t9-,12-,15+/m0/s1
InChIKeyYKSLCDPGPPDZKS-ONENECBXSA-N
XLogP1.63
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S,7R)-8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68891671
(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599036
(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58595650
8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10201481
(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23397926
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 70682951
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91009555
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164770

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23397928) is (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3C[C@@H](CN3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is YKSLCDPGPPDZKS-ONENECBXSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-16-15-12-7-9(8-18-12)19(15)17(23)20(16)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15,18H,7-8H2/t9-,12-,15+/m0/s1.
What are the key properties of (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 338.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23397928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).