(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C15H11NO5 — CID 95985334

IUPAC(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C15H11NO5/c17-13(16-7-9-6-11(16)15(19)20-9)10-5-8-3-1-2-4-12(8)21-14(10)18/h1-5,9,11H,6-7H2/t9-,11-/m1/s1
InChIKeyKBJUQXMJBJEHCZ-MWLCHTKSSA-N
MW285.25 g/mol
LogP0.93
Rot. Bonds1

About (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985334) has the molecular formula C15H11NO5 and a molecular weight of 285.25 g/mol. Its IUPAC name is (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985334
Molecular FormulaC15H11NO5
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Name(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C15H11NO5/c17-13(16-7-9-6-11(16)15(19)20-9)10-5-8-3-1-2-4-12(8)21-14(10)18/h1-5,9,11H,6-7H2/t9-,11-/m1/s1
InChIKeyKBJUQXMJBJEHCZ-MWLCHTKSSA-N
XLogP0.93
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
3-[4-(aminomethyl)-2-methylpyrrolidine-1-carbonyl]chromen-2-one
CID 115491991
3-(2-oxochromene-3-carbonyl)-1,3-oxazolidin-2-one
CID 102136563
3-(2-oxochromene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43097182
3-(2-methylpiperazine-1-carbonyl)chromen-2-one
CID 62672423
3-(2-methyl-4-phenylpiperazine-1-carbonyl)chromen-2-one
CID 110741146
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[3-(4-fluorophenyl)morpholine-4-carbonyl]chromen-2-one
CID 110663809
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
2-oxochromene-3-carboxylic acid
CID 161011590

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985334) is (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@H]1N(C(=O)c1cc3ccccc3oc1=O)C2.
What is the InChIKey of (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KBJUQXMJBJEHCZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H11NO5/c17-13(16-7-9-6-11(16)15(19)20-9)10-5-8-3-1-2-4-12(8)21-14(10)18/h1-5,9,11H,6-7H2/t9-,11-/m1/s1.
What are the key properties of (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 285.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).