4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one

C12H16FNO2 — CID 173354265

IUPAC4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCCC1=CC2C(C=C1F)OCC(=O)N2CC
InChIInChI=1S/C12H16FNO2/c1-3-8-5-10-11(6-9(8)13)16-7-12(15)14(10)4-2/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeySANFMQIKGNHSOY-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.81
Rot. Bonds2

About 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one

4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one (PubChem CID 173354265) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
PubChem CID173354265
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCCC1=CC2C(C=C1F)OCC(=O)N2CC
InChIInChI=1S/C12H16FNO2/c1-3-8-5-10-11(6-9(8)13)16-7-12(15)14(10)4-2/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeySANFMQIKGNHSOY-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one?
The IUPAC name of 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one (CID 173354265) is 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one?
The canonical SMILES for 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one is CCC1=CC2C(C=C1F)OCC(=O)N2CC.
What is the InChIKey of 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one?
The InChIKey is SANFMQIKGNHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-8-5-10-11(6-9(8)13)16-7-12(15)14(10)4-2/h5-6,10-11H,3-4,7H2,1-2H3.
What are the key properties of 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one?
4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one has a molecular weight of 225.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one is sourced from PubChem (CID 173354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).