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(12S)-7,12-diethyl-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

C15H19FN4OS — CID 170726991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(12S)-7,12-diethyl-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
SMILESCCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2
InChIInChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyONTOPUTVWNKFHU-QMMMGPOBSA-N
MW322.41 g/mol
LogP3.06
Rot. Bonds3

About (12S)-7,12-diethyl-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)-7,12-diethyl-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 170726991) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is (12S)-7,12-diethyl-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)-7,12-diethyl-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 CID170726991
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name(12S)-7,12-diethyl-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
SMILESCCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2
InChIInChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyONTOPUTVWNKFHU-QMMMGPOBSA-N
XLogP3.06
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12S)-7,12-diethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7,12-diethyl-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)-7,12-diethyl-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 170726991) is (12S)-7,12-diethyl-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)-7,12-diethyl-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)-7,12-diethyl-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 CCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2.
What is the InChIKey of (12S)-7,12-diethyl-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 ONTOPUTVWNKFHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (12S)-7,12-diethyl-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)-7,12-diethyl-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 322.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7,12-diethyl-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 170726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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