(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

C20H19FN6O3 — CID 163769132

IUPAC(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
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12
InChIInChI=1S/C20H19FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22,28H,4,7-8,10H2,(H,24,25,26)/t18-,19-/m0/s1
InChIKeyMEXJMRWKQYFKIZ-OALUTQOASA-N
MW410.41 g/mol
LogP1.54
Rot. Bonds6

About (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

(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 (PubChem CID 163769132) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163769132
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(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
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12
InChIInChI=1S/C20H19FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22,28H,4,7-8,10H2,(H,24,25,26)/t18-,19-/m0/s1
InChIKeyMEXJMRWKQYFKIZ-OALUTQOASA-N
XLogP1.54
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 59243331
(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
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
6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90689538
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064427
7-fluoro-6-[3-methyl-4-[(1H-pyrazol-4-ylmethylamino)methyl]phenyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91464104
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241465
N-[[(5S)-3-[3-fluoro-4-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11430579
N-[[(3S,3aS)-6-[4-[(cyanomethylamino)methyl]phenyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88543453
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(3-oxopentyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one;methyl 3-[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
CID 158844521

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12.
What is the InChIKey of (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?
The InChIKey is MEXJMRWKQYFKIZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22,28H,4,7-8,10H2,(H,24,25,26)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163769132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).