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

C19H21FN4O4 — CID 71064399

IUPAC(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-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)C(O)C4)c(F)cc3N12
InChIInChI=1S/C19H21FN4O4/c20-13-8-14-11(5-12(13)10-1-2-16(25)17(26)7-10)6-15-18(28-19(27)24(14)15)9-23-4-3-21-22-23/h3-5,8,10,15-18,25-26H,1-2,6-7,9H2/t10?,15-,16?,17?,18-/m0/s1
InChIKeyGNRDKROXJMSEQN-MAEUDCQOSA-N
MW388.40 g/mol
LogP1.36
Rot. Bonds3

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

(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 71064399) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID71064399
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-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)C(O)C4)c(F)cc3N12
InChIInChI=1S/C19H21FN4O4/c20-13-8-14-11(5-12(13)10-1-2-16(25)17(26)7-10)6-15-18(28-19(27)24(14)15)9-23-4-3-21-22-23/h3-5,8,10,15-18,25-26H,1-2,6-7,9H2/t10?,15-,16?,17?,18-/m0/s1
InChIKeyGNRDKROXJMSEQN-MAEUDCQOSA-N
XLogP1.36
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 71064399) is (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-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)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-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)C(O)C4)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is GNRDKROXJMSEQN-MAEUDCQOSA-N. The full InChI is InChI=1S/C19H21FN4O4/c20-13-8-14-11(5-12(13)10-1-2-16(25)17(26)7-10)6-15-18(28-19(27)24(14)15)9-23-4-3-21-22-23/h3-5,8,10,15-18,25-26H,1-2,6-7,9H2/t10?,15-,16?,17?,18-/m0/s1.
What are the key properties of (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 388.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 71064399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).