3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one

C16H15Br2NO3 — CID 1069695

IUPAC3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCCCC1
InChIInChI=1S/C16H15Br2NO3/c17-11-7-10-8-12(16(21)22-14(10)13(18)9-11)15(20)19-5-3-1-2-4-6-19/h7-9H,1-6H2
InChIKeyNURMBLMPSIMYFC-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.33
Rot. Bonds1

About 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one

3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one (PubChem CID 1069695) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one
PubChem CID1069695
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCCCC1
InChIInChI=1S/C16H15Br2NO3/c17-11-7-10-8-12(16(21)22-14(10)13(18)9-11)15(20)19-5-3-1-2-4-6-19/h7-9H,1-6H2
InChIKeyNURMBLMPSIMYFC-UHFFFAOYSA-N
XLogP4.33
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 54.33
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)-6,8-dibromochromen-2-one?
The IUPAC name of 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one (CID 1069695) is 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one is O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one?
The InChIKey is NURMBLMPSIMYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c17-11-7-10-8-12(16(21)22-14(10)13(18)9-11)15(20)19-5-3-1-2-4-6-19/h7-9H,1-6H2.
What are the key properties of 3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one?
3-(azepane-1-carbonyl)-6,8-dibromochromen-2-one has a molecular weight of 429.11 g/mol, XLogP of 4.33, 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)-6,8-dibromochromen-2-one is sourced from PubChem (CID 1069695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).