3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one

C17H17NO5 — CID 1247756

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17NO5/c19-15(18-7-5-17(6-8-18)21-9-10-22-17)13-11-12-3-1-2-4-14(12)23-16(13)20/h1-4,11H,5-10H2
InChIKeyDGEIUCYPNBJPOZ-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.77
Rot. Bonds1

About 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one (PubChem CID 1247756) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
PubChem CID1247756
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17NO5/c19-15(18-7-5-17(6-8-18)21-9-10-22-17)13-11-12-3-1-2-4-14(12)23-16(13)20/h1-4,11H,5-10H2
InChIKeyDGEIUCYPNBJPOZ-UHFFFAOYSA-N
XLogP1.77
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one (CID 1247756) is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one?
The InChIKey is DGEIUCYPNBJPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15(18-7-5-17(6-8-18)21-9-10-22-17)13-11-12-3-1-2-4-14(12)23-16(13)20/h1-4,11H,5-10H2.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one?
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one has a molecular weight of 315.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one is sourced from PubChem (CID 1247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).