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

C20H18F2N6O3 — CID 167249446

IUPAC5-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
SMILESCn1nnc(C[C@@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2F)NC(=O)CO3)n1
InChIInChI=1S/C20H18F2N6O3/c1-27-25-17(24-26-27)7-13-9-30-16-6-12(21)3-4-14(16)28(13)8-11-2-5-15-20(19(11)22)23-18(29)10-31-15/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyDTWWYBQYKJHMMZ-CYBMUJFWSA-N
MW428.40 g/mol
LogP1.83
Rot. Bonds4

About 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

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 (PubChem CID 167249446) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167249446
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name5-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
SMILESCn1nnc(C[C@@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2F)NC(=O)CO3)n1
InChIInChI=1S/C20H18F2N6O3/c1-27-25-17(24-26-27)7-13-9-30-16-6-12(21)3-4-14(16)28(13)8-11-2-5-15-20(19(11)22)23-18(29)10-31-15/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyDTWWYBQYKJHMMZ-CYBMUJFWSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(C[C@@H]2COc3cc(F)ccc3N2Cc2ccc3c(c2F)NC(=O)CO3)n1.
What is the InChIKey of 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?
The InChIKey is DTWWYBQYKJHMMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c1-27-25-17(24-26-27)7-13-9-30-16-6-12(21)3-4-14(16)28(13)8-11-2-5-15-20(19(11)22)23-18(29)10-31-15/h2-6,13H,7-10H2,1H3,(H,23,29)/t13-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 167249446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).