10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C24H22ClFN4O2S — CID 171567854

IUPAC10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc(OCc3ccccc3)c3c(n2)sc2c(Cl)nccc23)C1
InChIInChI=1S/C24H22ClFN4O2S/c25-20-19-17(7-9-27-20)18-21(31-13-15-5-2-1-3-6-15)28-23(29-22(18)33-19)32-14-24-8-4-10-30(24)12-16(26)11-24/h1-3,5-7,9,16H,4,8,10-14H2/t16-,24+/m1/s1
InChIKeyJASZHAQLBUUKRB-GYCJOSAFSA-N
MW484.98 g/mol
LogP5.43
Rot. Bonds6

About 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 171567854) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID171567854
Molecular FormulaC24H22ClFN4O2S
Molecular Weight484.98 g/mol
Exact Mass484.11
IUPAC Name10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc(OCc3ccccc3)c3c(n2)sc2c(Cl)nccc23)C1
InChIInChI=1S/C24H22ClFN4O2S/c25-20-19-17(7-9-27-20)18-21(31-13-15-5-2-1-3-6-15)28-23(29-22(18)33-19)32-14-24-8-4-10-30(24)12-16(26)11-24/h1-3,5-7,9,16H,4,8,10-14H2/t16-,24+/m1/s1
InChIKeyJASZHAQLBUUKRB-GYCJOSAFSA-N
XLogP5.43
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 171567854) is 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is F[C@H]1CN2CCC[C@@]2(COc2nc(OCc3ccccc3)c3c(n2)sc2c(Cl)nccc23)C1.
What is the InChIKey of 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is JASZHAQLBUUKRB-GYCJOSAFSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c25-20-19-17(7-9-27-20)18-21(31-13-15-5-2-1-3-6-15)28-23(29-22(18)33-19)32-14-24-8-4-10-30(24)12-16(26)11-24/h1-3,5-7,9,16H,4,8,10-14H2/t16-,24+/m1/s1.
What are the key properties of 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 484.98 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-phenylmethoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 171567854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).