2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile

C18H15FN4O5 — CID 137453961

IUPAC2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile
SMILESN#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)C4COCCN4C3=O)cc21
InChIInChI=1S/C18H15FN4O5/c19-10-7-14-12(21(4-3-20)16(25)18(28-14)1-2-18)8-11(10)23-15(24)13-9-27-6-5-22(13)17(23)26/h7-8,13H,1-2,4-6,9H2
InChIKeyVYVMWHMVBKAZMA-UHFFFAOYSA-N
MW386.34 g/mol
LogP0.77
Rot. Bonds2

About 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile

2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile (PubChem CID 137453961) has the molecular formula C18H15FN4O5 and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile
PubChem CID137453961
Molecular FormulaC18H15FN4O5
Molecular Weight386.34 g/mol
Exact Mass386.10
IUPAC Name2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile
SMILESN#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)C4COCCN4C3=O)cc21
InChIInChI=1S/C18H15FN4O5/c19-10-7-14-12(21(4-3-20)16(25)18(28-14)1-2-18)8-11(10)23-15(24)13-9-27-6-5-22(13)17(23)26/h7-8,13H,1-2,4-6,9H2
InChIKeyVYVMWHMVBKAZMA-UHFFFAOYSA-N
XLogP0.77
TPSA103.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile?
The IUPAC name of 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile (CID 137453961) is 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile is N#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)C4COCCN4C3=O)cc21.
What is the InChIKey of 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile?
The InChIKey is VYVMWHMVBKAZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O5/c19-10-7-14-12(21(4-3-20)16(25)18(28-14)1-2-18)8-11(10)23-15(24)13-9-27-6-5-22(13)17(23)26/h7-8,13H,1-2,4-6,9H2.
What are the key properties of 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile?
2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile has a molecular weight of 386.34 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazin-2-yl)-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-4-yl]acetonitrile is sourced from PubChem (CID 137453961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).