(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C19H15FN4O4 — CID 67969879

IUPAC(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CNc2ccon2)[C@@H]2Cc3cc(-n4ccc(=O)cc4)c(F)cc3N12
InChIInChI=1S/C19H15FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1-7,9,16-17H,8,10H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyFJAZDSROBFTBBU-IRXDYDNUSA-N
MW382.35 g/mol
LogP2.33
Rot. Bonds4

About (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67969879) has the molecular formula C19H15FN4O4 and a molecular weight of 382.35 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67969879
Molecular FormulaC19H15FN4O4
Molecular Weight382.35 g/mol
Exact Mass382.11
IUPAC Name(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CNc2ccon2)[C@@H]2Cc3cc(-n4ccc(=O)cc4)c(F)cc3N12
InChIInChI=1S/C19H15FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1-7,9,16-17H,8,10H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyFJAZDSROBFTBBU-IRXDYDNUSA-N
XLogP2.33
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67969879) is (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](CNc2ccon2)[C@@H]2Cc3cc(-n4ccc(=O)cc4)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is FJAZDSROBFTBBU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H15FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1-7,9,16-17H,8,10H2,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 382.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67969879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).