7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one

C28H28F4N4O2 — CID 170270266

IUPAC7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
SMILESCc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(c4nncn4C)C(F)(F)F)c3)coc12
InChIInChI=1S/C28H28F4N4O2/c1-15-23(29)19(16(2)34-27(3)9-6-10-27)12-20-24(37)21(13-38-25(15)20)17-7-5-8-18(11-17)22(28(30,31)32)26-35-33-14-36(26)4/h5,7-8,11-14,16,22,34H,6,9-10H2,1-4H3
InChIKeyJKVCLWLOCZHBKQ-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.32
Rot. Bonds6

About 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one

7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one (PubChem CID 170270266) has the molecular formula C28H28F4N4O2 and a molecular weight of 528.55 g/mol. Its IUPAC name is 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
PubChem CID170270266
Molecular FormulaC28H28F4N4O2
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC Name7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
SMILESCc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(c4nncn4C)C(F)(F)F)c3)coc12
InChIInChI=1S/C28H28F4N4O2/c1-15-23(29)19(16(2)34-27(3)9-6-10-27)12-20-24(37)21(13-38-25(15)20)17-7-5-8-18(11-17)22(28(30,31)32)26-35-33-14-36(26)4/h5,7-8,11-14,16,22,34H,6,9-10H2,1-4H3
InChIKeyJKVCLWLOCZHBKQ-UHFFFAOYSA-N
XLogP6.32
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?
The IUPAC name of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one (CID 170270266) is 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one.
What is the SMILES notation for 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?
The canonical SMILES for 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one is Cc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(c4nncn4C)C(F)(F)F)c3)coc12.
What is the InChIKey of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?
The InChIKey is JKVCLWLOCZHBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O2/c1-15-23(29)19(16(2)34-27(3)9-6-10-27)12-20-24(37)21(13-38-25(15)20)17-7-5-8-18(11-17)22(28(30,31)32)26-35-33-14-36(26)4/h5,7-8,11-14,16,22,34H,6,9-10H2,1-4H3.
What are the key properties of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?
7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one has a molecular weight of 528.55 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one is sourced from PubChem (CID 170270266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).