(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C16H15FN2O4 — CID 67969850

IUPAC(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CO)[C@@H]2C3)CC1
InChIInChI=1S/C16H15FN2O4/c17-11-7-12-9(5-13(11)18-3-1-10(21)2-4-18)6-14-15(8-20)23-16(22)19(12)14/h1,3,5,7,14-15,20H,2,4,6,8H2/t14-,15-/m0/s1
InChIKeyZZSGYXSHPWORIH-GJZGRUSLSA-N
MW318.30 g/mol
LogP1.36
Rot. Bonds2

About (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67969850) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67969850
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CO)[C@@H]2C3)CC1
InChIInChI=1S/C16H15FN2O4/c17-11-7-12-9(5-13(11)18-3-1-10(21)2-4-18)6-14-15(8-20)23-16(22)19(12)14/h1,3,5,7,14-15,20H,2,4,6,8H2/t14-,15-/m0/s1
InChIKeyZZSGYXSHPWORIH-GJZGRUSLSA-N
XLogP1.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969883
3-[2,5-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70866084
3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 14423919
N-[[(5S)-3-[2,5-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25184391
7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91049289
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969847
(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 145470921
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 163769132
7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91046680
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methylcarbamic acid
CID 87689845
(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 53344690
N-[[(3S)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063999

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67969850) is (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CO)[C@@H]2C3)CC1.
What is the InChIKey of (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is ZZSGYXSHPWORIH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-11-7-12-9(5-13(11)18-3-1-10(21)2-4-18)6-14-15(8-20)23-16(22)19(12)14/h1,3,5,7,14-15,20H,2,4,6,8H2/t14-,15-/m0/s1.
What are the key properties of (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 318.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67969850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).