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

C25H19F4N5O — CID 166549004

IUPAC6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(F)(F)C1(C#Cc2cccc3c2COCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C25H19F4N5O/c1-24(28,29)25(9-10-25)8-7-15-3-2-4-18-16(15)13-35-12-11-33(18)22-20-19(6-5-17(26)21(20)27)34-14-30-32-23(34)31-22/h2-6,14H,9-13H2,1H3
InChIKeyHNENFRXVPNSYBM-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.01
Rot. Bonds2

About 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 166549004) has the molecular formula C25H19F4N5O and a molecular weight of 481.45 g/mol. Its IUPAC name is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID166549004
Molecular FormulaC25H19F4N5O
Molecular Weight481.45 g/mol
Exact Mass481.15
IUPAC Name6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(F)(F)C1(C#Cc2cccc3c2COCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C25H19F4N5O/c1-24(28,29)25(9-10-25)8-7-15-3-2-4-18-16(15)13-35-12-11-33(18)22-20-19(6-5-17(26)21(20)27)34-14-30-32-23(34)31-22/h2-6,14H,9-13H2,1H3
InChIKeyHNENFRXVPNSYBM-UHFFFAOYSA-N
XLogP5.01
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.01
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-[1,2,4]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-[1,2,4]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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine (CID 166549004) is 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[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-[1,2,4]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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine is CC(F)(F)C1(C#Cc2cccc3c2COCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1.
What is the InChIKey of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is HNENFRXVPNSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O/c1-24(28,29)25(9-10-25)8-7-15-3-2-4-18-16(15)13-35-12-11-33(18)22-20-19(6-5-17(26)21(20)27)34-14-30-32-23(34)31-22/h2-6,14H,9-13H2,1H3.
What are the key properties of 6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 481.45 g/mol, XLogP of 5.01, 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-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 166549004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).