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

C24H17FN4O5 — CID 23397926

IUPAC(1S,6R,7S)-8-(4-fluorobenzoyl)-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](CN3C(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H17FN4O5/c25-14-7-5-13(6-8-14)22(30)26-12-15-11-20(26)21-23(31)28(24(32)27(15)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,15,20-21H,11-12H2/t15-,20-,21+/m0/s1
InChIKeyZDGMIKZCEZMUOS-ONGXBYRLSA-N
MW460.42 g/mol
LogP3.32
Rot. Bonds3

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

(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23397926) has the molecular formula C24H17FN4O5 and a molecular weight of 460.42 g/mol. Its IUPAC name is (1S,6R,7S)-8-(4-fluorobenzoyl)-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)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23397926
Molecular FormulaC24H17FN4O5
Molecular Weight460.42 g/mol
Exact Mass460.12
IUPAC Name(1S,6R,7S)-8-(4-fluorobenzoyl)-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](CN3C(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H17FN4O5/c25-14-7-5-13(6-8-14)22(30)26-12-15-11-20(26)21-23(31)28(24(32)27(15)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,15,20-21H,11-12H2/t15-,20-,21+/m0/s1
InChIKeyZDGMIKZCEZMUOS-ONGXBYRLSA-N
XLogP3.32
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-8-(4-fluorobenzoyl)-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)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23397926) is (1S,6R,7S)-8-(4-fluorobenzoyl)-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)-8-(4-fluorobenzoyl)-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)-8-(4-fluorobenzoyl)-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](CN3C(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZDGMIKZCEZMUOS-ONGXBYRLSA-N. The full InChI is InChI=1S/C24H17FN4O5/c25-14-7-5-13(6-8-14)22(30)26-12-15-11-20(26)21-23(31)28(24(32)27(15)21)18-9-10-19(29(33)34)17-4-2-1-3-16(17)18/h1-10,15,20-21H,11-12H2/t15-,20-,21+/m0/s1.
What are the key properties of (1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 460.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).