methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate

C25H25F2N3O4 — CID 123365806

IUPACmethyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(F)c(F)cc3c2=O)nc1
InChIInChI=1S/C25H25F2N3O4/c1-34-25(33)16-7-8-17(28-13-16)10-23(31)22(9-15-5-3-2-4-6-15)30-14-29-21-12-20(27)19(26)11-18(21)24(30)32/h7-8,11-15,22H,2-6,9-10H2,1H3
InChIKeyKYKBLCPDVRUEKS-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.18
Rot. Bonds7

About methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate

methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate (PubChem CID 123365806) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
PubChem CID123365806
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Namemethyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(F)c(F)cc3c2=O)nc1
InChIInChI=1S/C25H25F2N3O4/c1-34-25(33)16-7-8-17(28-13-16)10-23(31)22(9-15-5-3-2-4-6-15)30-14-29-21-12-20(27)19(26)11-18(21)24(30)32/h7-8,11-15,22H,2-6,9-10H2,1H3
InChIKeyKYKBLCPDVRUEKS-UHFFFAOYSA-N
XLogP4.18
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate (CID 123365806) is methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(F)c(F)cc3c2=O)nc1.
What is the InChIKey of methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The InChIKey is KYKBLCPDVRUEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-34-25(33)16-7-8-17(28-13-16)10-23(31)22(9-15-5-3-2-4-6-15)30-14-29-21-12-20(27)19(26)11-18(21)24(30)32/h7-8,11-15,22H,2-6,9-10H2,1H3.
What are the key properties of methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-cyclohexyl-3-(6,7-difluoro-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate is sourced from PubChem (CID 123365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).