6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine

C26H21F4N5O — CID 166549228

IUPAC6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1nnc2nc(N3CCOCc4c(C#CC5(C(C)(F)F)CC5)cccc43)c3c(F)c(F)ccc3n12
InChIInChI=1S/C26H21F4N5O/c1-15-32-33-24-31-23(21-20(35(15)24)7-6-18(27)22(21)28)34-12-13-36-14-17-16(4-3-5-19(17)34)8-9-26(10-11-26)25(2,29)30/h3-7H,10-14H2,1-2H3
InChIKeyZSTPMPAFQOWJIZ-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.32
Rot. Bonds2

About 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine

6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 166549228) has the molecular formula C26H21F4N5O and a molecular weight of 495.48 g/mol. Its IUPAC name is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID166549228
Molecular FormulaC26H21F4N5O
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1nnc2nc(N3CCOCc4c(C#CC5(C(C)(F)F)CC5)cccc43)c3c(F)c(F)ccc3n12
InChIInChI=1S/C26H21F4N5O/c1-15-32-33-24-31-23(21-20(35(15)24)7-6-18(27)22(21)28)34-12-13-36-14-17-16(4-3-5-19(17)34)8-9-26(10-11-26)25(2,29)30/h3-7H,10-14H2,1-2H3
InChIKeyZSTPMPAFQOWJIZ-UHFFFAOYSA-N
XLogP5.32
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine (CID 166549228) is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine is Cc1nnc2nc(N3CCOCc4c(C#CC5(C(C)(F)F)CC5)cccc43)c3c(F)c(F)ccc3n12.
What is the InChIKey of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is ZSTPMPAFQOWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O/c1-15-32-33-24-31-23(21-20(35(15)24)7-6-18(27)22(21)28)34-12-13-36-14-17-16(4-3-5-19(17)34)8-9-26(10-11-26)25(2,29)30/h3-7H,10-14H2,1-2H3.
What are the key properties of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 495.48 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 166549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).