3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one

C16H14FNO3 — CID 164597977

IUPAC3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one
SMILESCOc1cc(F)c2c(c1)CC(=O)Oc1cc(N)c(C)cc1-2
InChIInChI=1S/C16H14FNO3/c1-8-3-11-14(7-13(8)18)21-15(19)5-9-4-10(20-2)6-12(17)16(9)11/h3-4,6-7H,5,18H2,1-2H3
InChIKeyPJNSIULKZRJHPY-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.85
Rot. Bonds1

About 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one

3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one (PubChem CID 164597977) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one.

Molecular Properties

Compound Name3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one
PubChem CID164597977
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one
SMILESCOc1cc(F)c2c(c1)CC(=O)Oc1cc(N)c(C)cc1-2
InChIInChI=1S/C16H14FNO3/c1-8-3-11-14(7-13(8)18)21-15(19)5-9-4-10(20-2)6-12(17)16(9)11/h3-4,6-7H,5,18H2,1-2H3
InChIKeyPJNSIULKZRJHPY-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one?
The IUPAC name of 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one (CID 164597977) is 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one.
What is the SMILES notation for 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one?
The canonical SMILES for 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one is COc1cc(F)c2c(c1)CC(=O)Oc1cc(N)c(C)cc1-2.
What is the InChIKey of 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one?
The InChIKey is PJNSIULKZRJHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-8-3-11-14(7-13(8)18)21-15(19)5-9-4-10(20-2)6-12(17)16(9)11/h3-4,6-7H,5,18H2,1-2H3.
What are the key properties of 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one?
3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one has a molecular weight of 287.29 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-11-fluoro-9-methoxy-2-methyl-7H-benzo[d][1]benzoxepin-6-one is sourced from PubChem (CID 164597977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).