(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C24H18N4O5 — CID 90895660

IUPAC(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12
InChIInChI=1S/C24H18N4O5/c29-22(14-6-2-1-3-7-14)25-13-15-12-20(25)21-23(30)27(24(31)26(15)21)18-10-11-19(28(32)33)17-9-5-4-8-16(17)18/h1-11,15,20,30H,12-13H2/t15-,20-/m1/s1
InChIKeyWLVVMACVNPURAP-FOIQADDNSA-N
MW442.43 g/mol
LogP3.55
Rot. Bonds3

About (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90895660) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90895660
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC Name(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12
InChIInChI=1S/C24H18N4O5/c29-22(14-6-2-1-3-7-14)25-13-15-12-20(25)21-23(30)27(24(31)26(15)21)18-10-11-19(28(32)33)17-9-5-4-8-16(17)18/h1-11,15,20,30H,12-13H2/t15-,20-/m1/s1
InChIKeyWLVVMACVNPURAP-FOIQADDNSA-N
XLogP3.55
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-8-(1,2-oxazole-5-carbonyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90911444
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90803709
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
8-(4-fluorophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90910677
(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91435193
(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
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
(1R,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 90796364
(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91119980
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90895660) is (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=C(c1ccccc1)N1C[C@H]2C[C@@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12.
What is the InChIKey of (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is WLVVMACVNPURAP-FOIQADDNSA-N. The full InChI is InChI=1S/C24H18N4O5/c29-22(14-6-2-1-3-7-14)25-13-15-12-20(25)21-23(30)27(24(31)26(15)21)18-10-11-19(28(32)33)17-9-5-4-8-16(17)18/h1-11,15,20,30H,12-13H2/t15-,20-/m1/s1.
What are the key properties of (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 442.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90895660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).