(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one

C24H19FN4O4 — CID 10297382

IUPAC(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1[C@H]2C3CC(CN3C(=O)c3ccc(F)cc3)N2CN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H19FN4O4/c25-15-7-5-14(6-8-15)23(30)26-12-16-11-21(26)22-24(31)28(13-27(16)22)19-9-10-20(29(32)33)18-4-2-1-3-17(18)19/h1-10,16,21-22H,11-13H2/t16?,21?,22-/m1/s1
InChIKeyPVZOQHUIZJGTJE-UVOAEELBSA-N
MW446.44 g/mol
LogP3.16
Rot. Bonds3

About (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one

(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 10297382) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one
PubChem CID10297382
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1[C@H]2C3CC(CN3C(=O)c3ccc(F)cc3)N2CN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C24H19FN4O4/c25-15-7-5-14(6-8-15)23(30)26-12-16-11-21(26)22-24(31)28(13-27(16)22)19-9-10-20(29(32)33)18-4-2-1-3-17(18)19/h1-10,16,21-22H,11-13H2/t16?,21?,22-/m1/s1
InChIKeyPVZOQHUIZJGTJE-UVOAEELBSA-N
XLogP3.16
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one (CID 10297382) is (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one is O=C1[C@H]2C3CC(CN3C(=O)c3ccc(F)cc3)N2CN1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is PVZOQHUIZJGTJE-UVOAEELBSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-15-7-5-14(6-8-15)23(30)26-12-16-11-21(26)22-24(31)28(13-27(16)22)19-9-10-20(29(32)33)18-4-2-1-3-17(18)19/h1-10,16,21-22H,11-13H2/t16?,21?,22-/m1/s1.
What are the key properties of (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one?
(6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one has a molecular weight of 446.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 10297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).