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

C13H14ClFN4OS — CID 170726355

IUPAC(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC[C@H]1COc2nc(Cl)c(F)c3nc(SC)nc(c23)N1C
InChIInChI=1S/C13H14ClFN4OS/c1-4-6-5-20-12-7-9(8(15)10(14)17-12)16-13(21-3)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVWGDLOYJZUCNJG-LURJTMIESA-N
MW328.80 g/mol
LogP3.15
Rot. Bonds2

About (12S)-7-chloro-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-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 170726355) has the molecular formula C13H14ClFN4OS and a molecular weight of 328.80 g/mol. Its IUPAC name is (12S)-7-chloro-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726355
Molecular FormulaC13H14ClFN4OS
Molecular Weight328.80 g/mol
Exact Mass328.06
IUPAC Name(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC[C@H]1COc2nc(Cl)c(F)c3nc(SC)nc(c23)N1C
InChIInChI=1S/C13H14ClFN4OS/c1-4-6-5-20-12-7-9(8(15)10(14)17-12)16-13(21-3)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVWGDLOYJZUCNJG-LURJTMIESA-N
XLogP3.15
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726355) is (12S)-7-chloro-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CC[C@H]1COc2nc(Cl)c(F)c3nc(SC)nc(c23)N1C.
What is the InChIKey of (12S)-7-chloro-12-ethyl-6-fluoro-13-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 VWGDLOYJZUCNJG-LURJTMIESA-N. The full InChI is InChI=1S/C13H14ClFN4OS/c1-4-6-5-20-12-7-9(8(15)10(14)17-12)16-13(21-3)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (12S)-7-chloro-12-ethyl-6-fluoro-13-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-12-ethyl-6-fluoro-13-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 328.80 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-12-ethyl-6-fluoro-13-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 170726355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).