(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione

C16H15F2N5O2 — CID 96533877

IUPAC(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
SMILESO=C1NC[C@H]2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O
InChIInChI=1S/C16H15F2N5O2/c17-12(18)13-20-11-4-2-1-3-10(11)14(21-13)22-5-6-23-9(8-22)7-19-15(24)16(23)25/h1-4,9,12H,5-8H2,(H,19,24)/t9-/m0/s1
InChIKeyBJXZGBNYKOGLNX-VIFPVBQESA-N
MW347.33 g/mol
LogP0.71
Rot. Bonds2

About (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione

(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione (PubChem CID 96533877) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione.

Molecular Properties

Compound Name(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
PubChem CID96533877
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
SMILESO=C1NC[C@H]2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O
InChIInChI=1S/C16H15F2N5O2/c17-12(18)13-20-11-4-2-1-3-10(11)14(21-13)22-5-6-23-9(8-22)7-19-15(24)16(23)25/h1-4,9,12H,5-8H2,(H,19,24)/t9-/m0/s1
InChIKeyBJXZGBNYKOGLNX-VIFPVBQESA-N
XLogP0.71
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The IUPAC name of (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione (CID 96533877) is (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione.
What is the SMILES notation for (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The canonical SMILES for (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione is O=C1NC[C@H]2CN(c3nc(C(F)F)nc4ccccc34)CCN2C1=O.
What is the InChIKey of (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The InChIKey is BJXZGBNYKOGLNX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15F2N5O2/c17-12(18)13-20-11-4-2-1-3-10(11)14(21-13)22-5-6-23-9(8-22)7-19-15(24)16(23)25/h1-4,9,12H,5-8H2,(H,19,24)/t9-/m0/s1.
What are the key properties of (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
(9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione has a molecular weight of 347.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(difluoromethyl)quinazolin-4-yl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione is sourced from PubChem (CID 96533877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).