7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C16H17F2N5O — CID 167789766

IUPAC7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNC1CC2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O
InChIInChI=1S/C16H17F2N5O/c17-13(18)14-20-12-4-2-1-3-10(12)15(21-14)22-5-6-23-9(8-22)7-11(19)16(23)24/h1-4,9,11,13H,5-8,19H2
InChIKeyJSQKTSFOEPDKRJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.32
Rot. Bonds2

About 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 167789766) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID167789766
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNC1CC2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O
InChIInChI=1S/C16H17F2N5O/c17-13(18)14-20-12-4-2-1-3-10(12)15(21-14)22-5-6-23-9(8-22)7-11(19)16(23)24/h1-4,9,11,13H,5-8,19H2
InChIKeyJSQKTSFOEPDKRJ-UHFFFAOYSA-N
XLogP1.32
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 167789766) is 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is NC1CC2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O.
What is the InChIKey of 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is JSQKTSFOEPDKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c17-13(18)14-20-12-4-2-1-3-10(12)15(21-14)22-5-6-23-9(8-22)7-11(19)16(23)24/h1-4,9,11,13H,5-8,19H2.
What are the key properties of 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 333.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 167789766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).