5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine

C24H20F5N5O — CID 156557317

IUPAC5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESFc1ccc2c(c(N3CCCOc4c(CCC5(C(F)(F)F)CC5)cccc43)nc3nncn32)c1F
InChIInChI=1S/C24H20F5N5O/c25-15-5-6-16-18(19(15)26)21(31-22-32-30-13-34(16)22)33-11-2-12-35-20-14(3-1-4-17(20)33)7-8-23(9-10-23)24(27,28)29/h1,3-6,13H,2,7-12H2
InChIKeySQMCXXHSGVGJLI-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.75
Rot. Bonds4

About 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine

5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 156557317) has the molecular formula C24H20F5N5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID156557317
Molecular FormulaC24H20F5N5O
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESFc1ccc2c(c(N3CCCOc4c(CCC5(C(F)(F)F)CC5)cccc43)nc3nncn32)c1F
InChIInChI=1S/C24H20F5N5O/c25-15-5-6-16-18(19(15)26)21(31-22-32-30-13-34(16)22)33-11-2-12-35-20-14(3-1-4-17(20)33)7-8-23(9-10-23)24(27,28)29/h1,3-6,13H,2,7-12H2
InChIKeySQMCXXHSGVGJLI-UHFFFAOYSA-N
XLogP5.75
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 156557317) is 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine is Fc1ccc2c(c(N3CCCOc4c(CCC5(C(F)(F)F)CC5)cccc43)nc3nncn32)c1F.
What is the InChIKey of 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is SQMCXXHSGVGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O/c25-15-5-6-16-18(19(15)26)21(31-22-32-30-13-34(16)22)33-11-2-12-35-20-14(3-1-4-17(20)33)7-8-23(9-10-23)24(27,28)29/h1,3-6,13H,2,7-12H2.
What are the key properties of 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 489.45 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 156557317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).