(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

C21H15N5O6 — CID 90911444

IUPAC(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
SMILESO=C(c1ccno1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12
InChIInChI=1S/C21H15N5O6/c27-19(17-7-8-22-32-17)23-10-11-9-16(23)18-20(28)25(21(29)24(11)18)14-5-6-15(26(30)31)13-4-2-1-3-12(13)14/h1-8,11,16,28H,9-10H2/t11-,16-/m0/s1
InChIKeyDMEFNLUEKWEATF-ZBEGNZNMSA-N
MW433.38 g/mol
LogP2.54
Rot. Bonds3

About (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

(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 (PubChem CID 90911444) has the molecular formula C21H15N5O6 and a molecular weight of 433.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90911444
Molecular FormulaC21H15N5O6
Molecular Weight433.38 g/mol
Exact Mass433.10
IUPAC Name(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
SMILESO=C(c1ccno1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12
InChIInChI=1S/C21H15N5O6/c27-19(17-7-8-22-32-17)23-10-11-9-16(23)18-20(28)25(21(29)24(11)18)14-5-6-15(26(30)31)13-4-2-1-3-12(13)14/h1-8,11,16,28H,9-10H2/t11-,16-/m0/s1
InChIKeyDMEFNLUEKWEATF-ZBEGNZNMSA-N
XLogP2.54
TPSA136.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
(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
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
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
(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
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
(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
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
(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
5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccno1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc([N+](=O)[O-])c4ccccc34)c(=O)n12.
What is the InChIKey of (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?
The InChIKey is DMEFNLUEKWEATF-ZBEGNZNMSA-N. The full InChI is InChI=1S/C21H15N5O6/c27-19(17-7-8-22-32-17)23-10-11-9-16(23)18-20(28)25(21(29)24(11)18)14-5-6-15(26(30)31)13-4-2-1-3-12(13)14/h1-8,11,16,28H,9-10H2/t11-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90911444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).