[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

C19H16FN7O4 — CID 67969900

IUPAC[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C19H16FN7O4/c1-25(18(28)29)8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(30)31-16)10-2-3-17(21-7-10)26-9-22-23-24-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyHONLYVICOMTKLZ-HOTGVXAUSA-N
MW425.38 g/mol
LogP1.72
Rot. Bonds4

About [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (PubChem CID 67969900) has the molecular formula C19H16FN7O4 and a molecular weight of 425.38 g/mol. Its IUPAC name is [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
PubChem CID67969900
Molecular FormulaC19H16FN7O4
Molecular Weight425.38 g/mol
Exact Mass425.12
IUPAC Name[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C19H16FN7O4/c1-25(18(28)29)8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(30)31-16)10-2-3-17(21-7-10)26-9-22-23-24-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyHONLYVICOMTKLZ-HOTGVXAUSA-N
XLogP1.72
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (CID 67969900) is [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is CN(C[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12)C(=O)O.
What is the InChIKey of [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The InChIKey is HONLYVICOMTKLZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H16FN7O4/c1-25(18(28)29)8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(30)31-16)10-2-3-17(21-7-10)26-9-22-23-24-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid has a molecular weight of 425.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).