(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H11FN2O2 — CID 90351195

IUPAC(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OC[C@H](N)C(=O)N2
InChIInChI=1S/C10H11FN2O2/c1-5-2-6(11)9-8(3-5)15-4-7(12)10(14)13-9/h2-3,7H,4,12H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyBAVXIHHHUBCQSM-ZETCQYMHSA-N
MW210.21 g/mol
LogP0.79
Rot. Bonds

About (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 90351195) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID90351195
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OC[C@H](N)C(=O)N2
InChIInChI=1S/C10H11FN2O2/c1-5-2-6(11)9-8(3-5)15-4-7(12)10(14)13-9/h2-3,7H,4,12H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyBAVXIHHHUBCQSM-ZETCQYMHSA-N
XLogP0.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 90351195) is (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(F)c2c(c1)OC[C@H](N)C(=O)N2.
What is the InChIKey of (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is BAVXIHHHUBCQSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-5-2-6(11)9-8(3-5)15-4-7(12)10(14)13-9/h2-3,7H,4,12H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 210.21 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90351195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).