3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C19H11BrF2N8O — CID 175738222

IUPAC3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cnn(C(F)F)c3)nn12
InChIInChI=1S/C19H11BrF2N8O/c20-12-5-3-4-11-14(12)26-19(25-13-6-1-2-7-23-17(13)31)30-16(11)27-15(28-30)10-8-24-29(9-10)18(21)22/h1-9,18H,(H,23,25,26,31)
InChIKeyMKDIETNRHGFIMZ-UHFFFAOYSA-N
MW485.25 g/mol
LogP3.80
Rot. Bonds4

About 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738222) has the molecular formula C19H11BrF2N8O and a molecular weight of 485.25 g/mol. Its IUPAC name is 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738222
Molecular FormulaC19H11BrF2N8O
Molecular Weight485.25 g/mol
Exact Mass484.02
IUPAC Name3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cnn(C(F)F)c3)nn12
InChIInChI=1S/C19H11BrF2N8O/c20-12-5-3-4-11-14(12)26-19(25-13-6-1-2-7-23-17(13)31)30-16(11)27-15(28-30)10-8-24-29(9-10)18(21)22/h1-9,18H,(H,23,25,26,31)
InChIKeyMKDIETNRHGFIMZ-UHFFFAOYSA-N
XLogP3.80
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738222) is 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cnn(C(F)F)c3)nn12.
What is the InChIKey of 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is MKDIETNRHGFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N8O/c20-12-5-3-4-11-14(12)26-19(25-13-6-1-2-7-23-17(13)31)30-16(11)27-15(28-30)10-8-24-29(9-10)18(21)22/h1-9,18H,(H,23,25,26,31).
What are the key properties of 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 485.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).