2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one

C18H17NO3 — CID 11208656

IUPAC2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one
SMILESO=c1cc(N2CCCOCC2)oc2c1ccc1ccccc12
InChIInChI=1S/C18H17NO3/c20-16-12-17(19-8-3-10-21-11-9-19)22-18-14-5-2-1-4-13(14)6-7-15(16)18/h1-2,4-7,12H,3,8-11H2
InChIKeyNVGTWFCMXLHRJF-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.17
Rot. Bonds1

About 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one

2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one (PubChem CID 11208656) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one
PubChem CID11208656
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one
SMILESO=c1cc(N2CCCOCC2)oc2c1ccc1ccccc12
InChIInChI=1S/C18H17NO3/c20-16-12-17(19-8-3-10-21-11-9-19)22-18-14-5-2-1-4-13(14)6-7-15(16)18/h1-2,4-7,12H,3,8-11H2
InChIKeyNVGTWFCMXLHRJF-UHFFFAOYSA-N
XLogP3.17
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one?
The IUPAC name of 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one (CID 11208656) is 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one is O=c1cc(N2CCCOCC2)oc2c1ccc1ccccc12.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one?
The InChIKey is NVGTWFCMXLHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16-12-17(19-8-3-10-21-11-9-19)22-18-14-5-2-1-4-13(14)6-7-15(16)18/h1-2,4-7,12H,3,8-11H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one?
2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one has a molecular weight of 295.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one is sourced from PubChem (CID 11208656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).