7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C21H25FN4O2 — CID 146202653

IUPAC7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NC2CC(COc3ccc(F)cc3)C2)cc2c1NC(=O)C(C)N2C
InChIInChI=1S/C21H25FN4O2/c1-12-20-18(26(3)13(2)21(27)25-20)10-19(23-12)24-16-8-14(9-16)11-28-17-6-4-15(22)5-7-17/h4-7,10,13-14,16H,8-9,11H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyZRKUKOXVOZYQIL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.58
Rot. Bonds5

About 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146202653) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146202653
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NC2CC(COc3ccc(F)cc3)C2)cc2c1NC(=O)C(C)N2C
InChIInChI=1S/C21H25FN4O2/c1-12-20-18(26(3)13(2)21(27)25-20)10-19(23-12)24-16-8-14(9-16)11-28-17-6-4-15(22)5-7-17/h4-7,10,13-14,16H,8-9,11H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyZRKUKOXVOZYQIL-UHFFFAOYSA-N
XLogP3.58
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146202653) is 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NC2CC(COc3ccc(F)cc3)C2)cc2c1NC(=O)C(C)N2C.
What is the InChIKey of 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is ZRKUKOXVOZYQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-12-20-18(26(3)13(2)21(27)25-20)10-19(23-12)24-16-8-14(9-16)11-28-17-6-4-15(22)5-7-17/h4-7,10,13-14,16H,8-9,11H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 384.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(4-fluorophenoxy)methyl]cyclobutyl]amino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146202653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).