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

C18H15N3O4 — CID 23598979

IUPAC(1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,16H,5-6,9H2/t10-,11+,16-/m1/s1
InChIKeyUFRUVBUFURRQGP-OHUAYANFSA-N
MW337.34 g/mol
LogP3.07
Rot. Bonds2

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

(1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23598979) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23598979
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,16H,5-6,9H2/t10-,11+,16-/m1/s1
InChIKeyUFRUVBUFURRQGP-OHUAYANFSA-N
XLogP3.07
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23598979) is (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UFRUVBUFURRQGP-OHUAYANFSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,16H,5-6,9H2/t10-,11+,16-/m1/s1.
What are the key properties of (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 337.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).