2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one

C16H16FN3O2 — CID 129017693

IUPAC2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(C2=CCC(F)C=C2)nc2cccnc2n1CCCO
InChIInChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-16(22)20(9-2-10-21)15-13(19-14)3-1-8-18-15/h1,3-6,8,12,21H,2,7,9-10H2
InChIKeyKROKVEWNWMBFTF-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.86
Rot. Bonds4

About 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one

2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one (PubChem CID 129017693) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one
PubChem CID129017693
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(C2=CCC(F)C=C2)nc2cccnc2n1CCCO
InChIInChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-16(22)20(9-2-10-21)15-13(19-14)3-1-8-18-15/h1,3-6,8,12,21H,2,7,9-10H2
InChIKeyKROKVEWNWMBFTF-UHFFFAOYSA-N
XLogP1.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one (CID 129017693) is 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one is O=c1c(C2=CCC(F)C=C2)nc2cccnc2n1CCCO.
What is the InChIKey of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is KROKVEWNWMBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-16(22)20(9-2-10-21)15-13(19-14)3-1-8-18-15/h1,3-6,8,12,21H,2,7,9-10H2.
What are the key properties of 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one?
2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 301.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 129017693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).