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

C19H14FN9O2 — CID 67970013

IUPAC(3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)c(F)cc3N12
InChIInChI=1S/C19H14FN9O2/c20-14-7-15-12(5-13(14)11-1-2-18(21-8-11)28-10-23-24-26-28)6-16-17(31-19(30)29(15)16)9-27-4-3-22-25-27/h1-5,7-8,10,16-17H,6,9H2/t16-,17-/m0/s1
InChIKeyKFEHJMYLLGUVSF-IRXDYDNUSA-N
MW419.38 g/mol
LogP1.40
Rot. Bonds4

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

(3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67970013) has the molecular formula C19H14FN9O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67970013
Molecular FormulaC19H14FN9O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)c(F)cc3N12
InChIInChI=1S/C19H14FN9O2/c20-14-7-15-12(5-13(14)11-1-2-18(21-8-11)28-10-23-24-26-28)6-16-17(31-19(30)29(15)16)9-27-4-3-22-25-27/h1-5,7-8,10,16-17H,6,9H2/t16-,17-/m0/s1
InChIKeyKFEHJMYLLGUVSF-IRXDYDNUSA-N
XLogP1.40
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67970013) is (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-[6-(tetrazol-1-yl)-3-pyridinyl]-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-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is KFEHJMYLLGUVSF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H14FN9O2/c20-14-7-15-12(5-13(14)11-1-2-18(21-8-11)28-10-23-24-26-28)6-16-17(31-19(30)29(15)16)9-27-4-3-22-25-27/h1-5,7-8,10,16-17H,6,9H2/t16-,17-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 419.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67970013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).