[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid

C12H9F2N3O4 — CID 170165916

IUPAC[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid
SMILESN#C[C@H](C[C@@H]1Oc2cc(F)c(F)cc2NC1=O)NC(=O)O
InChIInChI=1S/C12H9F2N3O4/c13-6-2-8-9(3-7(6)14)21-10(11(18)17-8)1-5(4-15)16-12(19)20/h2-3,5,10,16H,1H2,(H,17,18)(H,19,20)/t5-,10-/m0/s1
InChIKeyZDSSZOLZFYFFSK-RRAGMBSWSA-N
MW297.22 g/mol
LogP1.21
Rot. Bonds3

About [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid

[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid (PubChem CID 170165916) has the molecular formula C12H9F2N3O4 and a molecular weight of 297.22 g/mol. Its IUPAC name is [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid
PubChem CID170165916
Molecular FormulaC12H9F2N3O4
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid
SMILESN#C[C@H](C[C@@H]1Oc2cc(F)c(F)cc2NC1=O)NC(=O)O
InChIInChI=1S/C12H9F2N3O4/c13-6-2-8-9(3-7(6)14)21-10(11(18)17-8)1-5(4-15)16-12(19)20/h2-3,5,10,16H,1H2,(H,17,18)(H,19,20)/t5-,10-/m0/s1
InChIKeyZDSSZOLZFYFFSK-RRAGMBSWSA-N
XLogP1.21
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid (CID 170165916) is [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid is N#C[C@H](C[C@@H]1Oc2cc(F)c(F)cc2NC1=O)NC(=O)O.
What is the InChIKey of [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid?
The InChIKey is ZDSSZOLZFYFFSK-RRAGMBSWSA-N. The full InChI is InChI=1S/C12H9F2N3O4/c13-6-2-8-9(3-7(6)14)21-10(11(18)17-8)1-5(4-15)16-12(19)20/h2-3,5,10,16H,1H2,(H,17,18)(H,19,20)/t5-,10-/m0/s1.
What are the key properties of [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid?
[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid has a molecular weight of 297.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 170165916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).