(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H21FN6O2 — CID 70902222

IUPAC(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]n5)nc4)cc3C[C@@H]12
InChIInChI=1S/C21H21FN6O2/c1-2-20-19-6-13-5-16(17(22)7-18(13)28(19)21(29)30-20)12-3-4-14(24-8-12)9-23-10-15-11-25-27-26-15/h3-5,7-8,11,19-20,23H,2,6,9-10H2,1H3,(H,25,26,27)/t19-,20-/m0/s1
InChIKeyIXQKMMAVLLNXQT-PMACEKPBSA-N
MW408.44 g/mol
LogP2.96
Rot. Bonds6

About (3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 70902222) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (3S,3aS)-3-ethyl-7-fluoro-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(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID70902222
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]n5)nc4)cc3C[C@@H]12
InChIInChI=1S/C21H21FN6O2/c1-2-20-19-6-13-5-16(17(22)7-18(13)28(19)21(29)30-20)12-3-4-14(24-8-12)9-23-10-15-11-25-27-26-15/h3-5,7-8,11,19-20,23H,2,6,9-10H2,1H3,(H,25,26,27)/t19-,20-/m0/s1
InChIKeyIXQKMMAVLLNXQT-PMACEKPBSA-N
XLogP2.96
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-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)-3-ethyl-7-fluoro-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 (3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 70902222) is (3S,3aS)-3-ethyl-7-fluoro-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 (3S,3aS)-3-ethyl-7-fluoro-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 (3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]n5)nc4)cc3C[C@@H]12.
What is the InChIKey of (3S,3aS)-3-ethyl-7-fluoro-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 IXQKMMAVLLNXQT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-2-20-19-6-13-5-16(17(22)7-18(13)28(19)21(29)30-20)12-3-4-14(24-8-12)9-23-10-15-11-25-27-26-15/h3-5,7-8,11,19-20,23H,2,6,9-10H2,1H3,(H,25,26,27)/t19-,20-/m0/s1.
What are the key properties of (3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-3-ethyl-7-fluoro-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 408.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-ethyl-7-fluoro-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 70902222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).