(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C11H13FN2O2 — CID 21091532

IUPAC(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)Oc2ccc(F)cc2NC(=O)[C@H]1N
InChIInChI=1S/C11H13FN2O2/c1-11(2)9(13)10(15)14-7-5-6(12)3-4-8(7)16-11/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyRXKWQXBKLMYLIF-SECBINFHSA-N
MW224.23 g/mol
LogP1.26
Rot. Bonds

About (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 21091532) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID21091532
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)Oc2ccc(F)cc2NC(=O)[C@H]1N
InChIInChI=1S/C11H13FN2O2/c1-11(2)9(13)10(15)14-7-5-6(12)3-4-8(7)16-11/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyRXKWQXBKLMYLIF-SECBINFHSA-N
XLogP1.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 21091532) is (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)Oc2ccc(F)cc2NC(=O)[C@H]1N.
What is the InChIKey of (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is RXKWQXBKLMYLIF-SECBINFHSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-11(2)9(13)10(15)14-7-5-6(12)3-4-8(7)16-11/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 224.23 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 21091532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).