3-(azepane-1-carbonyl)chromen-2-one

C16H17NO3 — CID 716526

IUPAC3-(azepane-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCCCC1
InChIInChI=1S/C16H17NO3/c18-15(17-9-5-1-2-6-10-17)13-11-12-7-3-4-8-14(12)20-16(13)19/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyQEUJLHFRRGJOQZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.81
Rot. Bonds1

About 3-(azepane-1-carbonyl)chromen-2-one

3-(azepane-1-carbonyl)chromen-2-one (PubChem CID 716526) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)chromen-2-one
PubChem CID716526
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(azepane-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCCCC1
InChIInChI=1S/C16H17NO3/c18-15(17-9-5-1-2-6-10-17)13-11-12-7-3-4-8-14(12)20-16(13)19/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyQEUJLHFRRGJOQZ-UHFFFAOYSA-N
XLogP2.81
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(azepane-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(azepane-1-carbonyl)chromen-2-one (CID 716526) is 3-(azepane-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(azepane-1-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)chromen-2-one?
The InChIKey is QEUJLHFRRGJOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(17-9-5-1-2-6-10-17)13-11-12-7-3-4-8-14(12)20-16(13)19/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 3-(azepane-1-carbonyl)chromen-2-one?
3-(azepane-1-carbonyl)chromen-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)chromen-2-one is sourced from PubChem (CID 716526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).