(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C24H28F2N2O4 — CID 142462022

IUPAC(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(C)=c1c(OC(F)F)ccc/c1=C1\c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)CN1C
InChIInChI=1S/C24H28F2N2O4/c1-13(2)20-14(8-7-9-18(20)32-23(25)26)21-16-10-17(29)15(22(30)31)11-28(16)19(12-27(21)6)24(3,4)5/h7-11,19,23H,12H2,1-6H3,(H,30,31)/b21-14-
InChIKeyDMCDBZIZIDJGPP-STZFKDTASA-N
MW446.49 g/mol
LogP3.03
Rot. Bonds3

About (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 142462022) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID142462022
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(C)=c1c(OC(F)F)ccc/c1=C1\c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)CN1C
InChIInChI=1S/C24H28F2N2O4/c1-13(2)20-14(8-7-9-18(20)32-23(25)26)21-16-10-17(29)15(22(30)31)11-28(16)19(12-27(21)6)24(3,4)5/h7-11,19,23H,12H2,1-6H3,(H,30,31)/b21-14-
InChIKeyDMCDBZIZIDJGPP-STZFKDTASA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 142462022) is (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is CC(C)=c1c(OC(F)F)ccc/c1=C1\c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)CN1C.
What is the InChIKey of (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is DMCDBZIZIDJGPP-STZFKDTASA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-13(2)20-14(8-7-9-18(20)32-23(25)26)21-16-10-17(29)15(22(30)31)11-28(16)19(12-27(21)6)24(3,4)5/h7-11,19,23H,12H2,1-6H3,(H,30,31)/b21-14-.
What are the key properties of (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 142462022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).