(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C19H16FN5O3 — CID 59243385

IUPAC(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12
InChIInChI=1S/C19H16FN5O3/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-26)28-19(27)25(15)16/h1-5,8-9,16-17,26H,6-7,10H2/t16-,17-/m0/s1
InChIKeyPQJYJLBVLFUIKB-IRXDYDNUSA-N
MW381.37 g/mol
LogP2.04
Rot. Bonds4

About (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 59243385) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID59243385
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12
InChIInChI=1S/C19H16FN5O3/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-26)28-19(27)25(15)16/h1-5,8-9,16-17,26H,6-7,10H2/t16-,17-/m0/s1
InChIKeyPQJYJLBVLFUIKB-IRXDYDNUSA-N
XLogP2.04
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-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 (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 59243385) is (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](CO)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12.
What is the InChIKey of (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is PQJYJLBVLFUIKB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-26)28-19(27)25(15)16/h1-5,8-9,16-17,26H,6-7,10H2/t16-,17-/m0/s1.
What are the key properties of (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 381.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 59243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).