(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C13H12ClF3N4OS — CID 170726349

IUPAC(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C13H12ClF3N4OS/c1-5-4-22-12-7-9(8(17)10(14)19-12)18-13(23-2)20-11(7)21(5)3-6(15)16/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZOGABXVHFMMSHZ-YFKPBYRVSA-N
MW364.78 g/mol
LogP3.39
Rot. Bonds3

About (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726349) has the molecular formula C13H12ClF3N4OS and a molecular weight of 364.78 g/mol. Its IUPAC name is (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726349
Molecular FormulaC13H12ClF3N4OS
Molecular Weight364.78 g/mol
Exact Mass364.04
IUPAC Name(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C13H12ClF3N4OS/c1-5-4-22-12-7-9(8(17)10(14)19-12)18-13(23-2)20-11(7)21(5)3-6(15)16/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZOGABXVHFMMSHZ-YFKPBYRVSA-N
XLogP3.39
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726349) is (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CC(F)F.
What is the InChIKey of (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is ZOGABXVHFMMSHZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H12ClF3N4OS/c1-5-4-22-12-7-9(8(17)10(14)19-12)18-13(23-2)20-11(7)21(5)3-6(15)16/h5-6H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 364.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 170726349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).