2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

C23H26F2N6O2S — CID 11504077

IUPAC2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
InChIInChI=1S/C23H26F2N6O2S/c1-14-19(32-13-26-14)20-28-29-22(30(20)3)34-12-4-9-31-10-7-15-5-6-17-18(16(15)8-11-31)27-21(33-17)23(2,24)25/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQJNRRDWLNVGLID-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.61
Rot. Bonds7

About 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (PubChem CID 11504077) has the molecular formula C23H26F2N6O2S and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
PubChem CID11504077
Molecular FormulaC23H26F2N6O2S
Molecular Weight488.56 g/mol
Exact Mass488.18
IUPAC Name2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
InChIInChI=1S/C23H26F2N6O2S/c1-14-19(32-13-26-14)20-28-29-22(30(20)3)34-12-4-9-31-10-7-15-5-6-17-18(16(15)8-11-31)27-21(33-17)23(2,24)25/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQJNRRDWLNVGLID-UHFFFAOYSA-N
XLogP4.61
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The IUPAC name of 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (CID 11504077) is 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.
What is the SMILES notation for 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The canonical SMILES for 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C.
What is the InChIKey of 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The InChIKey is QJNRRDWLNVGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2S/c1-14-19(32-13-26-14)20-28-29-22(30(20)3)34-12-4-9-31-10-7-15-5-6-17-18(16(15)8-11-31)27-21(33-17)23(2,24)25/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine has a molecular weight of 488.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is sourced from PubChem (CID 11504077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).