(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile

C24H19FN6O2S — CID 67988889

IUPAC(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3cc4c(cc3F)N3C(=O)O[C@@H](Cn5ccnn5)[C@@H]3C4)cn2)[C@@H]2CSC[C@@H]21
InChIInChI=1S/C24H19FN6O2S/c25-18-7-19-14(6-20-21(33-23(32)31(19)20)9-30-4-3-28-29-30)5-15(18)13-1-2-22(27-8-13)24(12-26)16-10-34-11-17(16)24/h1-5,7-8,16-17,20-21H,6,9-11H2/t16-,17+,20-,21-,24?/m0/s1
InChIKeyYXIGZWZLFGJWQB-SSPREZDBSA-N
MW474.52 g/mol
LogP3.18
Rot. Bonds4

About (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile

(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 67988889) has the molecular formula C24H19FN6O2S and a molecular weight of 474.52 g/mol. Its IUPAC name is (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID67988889
Molecular FormulaC24H19FN6O2S
Molecular Weight474.52 g/mol
Exact Mass474.13
IUPAC Name(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3cc4c(cc3F)N3C(=O)O[C@@H](Cn5ccnn5)[C@@H]3C4)cn2)[C@@H]2CSC[C@@H]21
InChIInChI=1S/C24H19FN6O2S/c25-18-7-19-14(6-20-21(33-23(32)31(19)20)9-30-4-3-28-29-30)5-15(18)13-1-2-22(27-8-13)24(12-26)16-10-34-11-17(16)24/h1-5,7-8,16-17,20-21H,6,9-11H2/t16-,17+,20-,21-,24?/m0/s1
InChIKeyYXIGZWZLFGJWQB-SSPREZDBSA-N
XLogP3.18
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile (CID 67988889) is (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3cc4c(cc3F)N3C(=O)O[C@@H](Cn5ccnn5)[C@@H]3C4)cn2)[C@@H]2CSC[C@@H]21.
What is the InChIKey of (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is YXIGZWZLFGJWQB-SSPREZDBSA-N. The full InChI is InChI=1S/C24H19FN6O2S/c25-18-7-19-14(6-20-21(33-23(32)31(19)20)9-30-4-3-28-29-30)5-15(18)13-1-2-22(27-8-13)24(12-26)16-10-34-11-17(16)24/h1-5,7-8,16-17,20-21H,6,9-11H2/t16-,17+,20-,21-,24?/m0/s1.
What are the key properties of (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile?
(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 67988889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).