6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

C20H19FN6O3 — CID 176611637

IUPAC6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILES[2H]C([2H])([2H])n1nnc(C[C@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H19FN6O3/c1-26-24-19(23-25-26)8-14-10-29-18-7-13(21)3-4-16(18)27(14)9-12-2-5-17-15(6-12)22-20(28)11-30-17/h2-7,14H,8-11H2,1H3,(H,22,28)/t14-/m0/s1/i1D3
InChIKeyGHGLYMKZVZRYKA-FVELLDLOSA-N
MW413.43 g/mol
LogP1.69
Rot. Bonds5

About 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 176611637) has the molecular formula C20H19FN6O3 and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID176611637
Molecular FormulaC20H19FN6O3
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILES[2H]C([2H])([2H])n1nnc(C[C@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H19FN6O3/c1-26-24-19(23-25-26)8-14-10-29-18-7-13(21)3-4-16(18)27(14)9-12-2-5-17-15(6-12)22-20(28)11-30-17/h2-7,14H,8-11H2,1H3,(H,22,28)/t14-/m0/s1/i1D3
InChIKeyGHGLYMKZVZRYKA-FVELLDLOSA-N
XLogP1.69
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

8-chloro-6-[[7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249975
6-[[(3S)-5,7-difluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249634
5-fluoro-6-[[(3R)-7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249446
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249566
8-chloro-6-[[7-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249970
8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249537
8-chloro-6-[[(3S)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249416
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249763
2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249480
5-fluoro-6-[[(3R)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249528
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 176611637) is 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is [2H]C([2H])([2H])n1nnc(C[C@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GHGLYMKZVZRYKA-FVELLDLOSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-26-24-19(23-25-26)8-14-10-29-18-7-13(21)3-4-16(18)27(14)9-12-2-5-17-15(6-12)22-20(28)11-30-17/h2-7,14H,8-11H2,1H3,(H,22,28)/t14-/m0/s1/i1D3.
What are the key properties of 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 413.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 176611637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).