(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C19H21FN4O3 — CID 67970269

IUPAC(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(C4CCC(O)CC4)c(F)cc3N12
InChIInChI=1S/C19H21FN4O3/c20-15-9-16-12(7-14(15)11-1-3-13(25)4-2-11)8-17-18(27-19(26)24(16)17)10-23-6-5-21-22-23/h5-7,9,11,13,17-18,25H,1-4,8,10H2/t11?,13?,17-,18-/m0/s1
InChIKeyRCNPDGIPWWPPBZ-LRZWGVSWSA-N
MW372.40 g/mol
LogP2.39
Rot. Bonds3

About (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67970269) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67970269
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(C4CCC(O)CC4)c(F)cc3N12
InChIInChI=1S/C19H21FN4O3/c20-15-9-16-12(7-14(15)11-1-3-13(25)4-2-11)8-17-18(27-19(26)24(16)17)10-23-6-5-21-22-23/h5-7,9,11,13,17-18,25H,1-4,8,10H2/t11?,13?,17-,18-/m0/s1
InChIKeyRCNPDGIPWWPPBZ-LRZWGVSWSA-N
XLogP2.39
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-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-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67970269) is (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](Cn2ccnn2)[C@@H]2Cc3cc(C4CCC(O)CC4)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is RCNPDGIPWWPPBZ-LRZWGVSWSA-N. The full InChI is InChI=1S/C19H21FN4O3/c20-15-9-16-12(7-14(15)11-1-3-13(25)4-2-11)8-17-18(27-19(26)24(16)17)10-23-6-5-21-22-23/h5-7,9,11,13,17-18,25H,1-4,8,10H2/t11?,13?,17-,18-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 372.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67970269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).