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

C20H18F2N6O3 — CID 167249634

IUPAC6-[[(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
SMILESCn1nnc(C[C@H]2COc3cc(F)cc(F)c3N2Cc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H18F2N6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(21)5-14(22)20(17)28(13)8-11-2-3-16-15(4-11)23-19(29)10-31-16/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m0/s1
InChIKeyOIEUMBBPPMNLGZ-ZDUSSCGKSA-N
MW428.40 g/mol
LogP1.83
Rot. Bonds4

About 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

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 (PubChem CID 167249634) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID167249634
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name6-[[(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
SMILESCn1nnc(C[C@H]2COc3cc(F)cc(F)c3N2Cc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C20H18F2N6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(21)5-14(22)20(17)28(13)8-11-2-3-16-15(4-11)23-19(29)10-31-16/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m0/s1
InChIKeyOIEUMBBPPMNLGZ-ZDUSSCGKSA-N
XLogP1.83
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 127033260
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
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(C[C@H]2COc3cc(F)cc(F)c3N2Cc2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 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?
The InChIKey is OIEUMBBPPMNLGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c1-27-25-18(24-26-27)7-13-9-30-17-6-12(21)5-14(22)20(17)28(13)8-11-2-3-16-15(4-11)23-19(29)10-31-16/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167249634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).