3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide

C13H14F3N3O2 — CID 67979202

IUPAC3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1
InChIInChI=1S/C13H14F3N3O2/c14-9-2-1-7(11(18)20)5-8(9)13(12(15)16)3-4-21-6-10(17)19-13/h1-2,5,12H,3-4,6H2,(H2,17,19)(H2,18,20)/t13-/m0/s1
InChIKeyMJFZOPUQQGSEQM-ZDUSSCGKSA-N
MW301.27 g/mol
LogP1.16
Rot. Bonds3

About 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide

3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide (PubChem CID 67979202) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
PubChem CID67979202
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1
InChIInChI=1S/C13H14F3N3O2/c14-9-2-1-7(11(18)20)5-8(9)13(12(15)16)3-4-21-6-10(17)19-13/h1-2,5,12H,3-4,6H2,(H2,17,19)(H2,18,20)/t13-/m0/s1
InChIKeyMJFZOPUQQGSEQM-ZDUSSCGKSA-N
XLogP1.16
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide (CID 67979202) is 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide is NC(=O)c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1.
What is the InChIKey of 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide?
The InChIKey is MJFZOPUQQGSEQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-9-2-1-7(11(18)20)5-8(9)13(12(15)16)3-4-21-6-10(17)19-13/h1-2,5,12H,3-4,6H2,(H2,17,19)(H2,18,20)/t13-/m0/s1.
What are the key properties of 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide?
3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide has a molecular weight of 301.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 67979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).