(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one

C12H13BrFNO2 — CID 58562938

IUPAC(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one
SMILESC[C@@]1(c2cc(Br)ccc2F)COCCC(=O)N1
InChIInChI=1S/C12H13BrFNO2/c1-12(7-17-5-4-11(16)15-12)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyYHUKWPOJPLRQNH-LBPRGKRZSA-N
MW302.14 g/mol
LogP2.34
Rot. Bonds1

About (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one

(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one (PubChem CID 58562938) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one
PubChem CID58562938
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one
SMILESC[C@@]1(c2cc(Br)ccc2F)COCCC(=O)N1
InChIInChI=1S/C12H13BrFNO2/c1-12(7-17-5-4-11(16)15-12)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyYHUKWPOJPLRQNH-LBPRGKRZSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one?
The IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one (CID 58562938) is (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one.
What is the SMILES notation for (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one?
The canonical SMILES for (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one is C[C@@]1(c2cc(Br)ccc2F)COCCC(=O)N1.
What is the InChIKey of (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one?
The InChIKey is YHUKWPOJPLRQNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-12(7-17-5-4-11(16)15-12)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one?
(3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one has a molecular weight of 302.14 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2-fluorophenyl)-3-methyl-1,4-oxazepan-5-one is sourced from PubChem (CID 58562938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).