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

C31H35FN4O2 — CID 170271372

IUPAC7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C31H35FN4O2/c1-18-14-31(15-18,29-35-33-17-36(29)5)22-9-6-8-21(12-22)25-16-38-28-19(2)26(32)23(13-24(28)27(25)37)20(3)34-30(4)10-7-11-30/h6,8-9,12-13,16-18,20,34H,7,10-11,14-15H2,1-5H3
InChIKeyCGVLDFWWFOTLDQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.35
Rot. Bonds6

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

7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one (PubChem CID 170271372) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
PubChem CID170271372
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C31H35FN4O2/c1-18-14-31(15-18,29-35-33-17-36(29)5)22-9-6-8-21(12-22)25-16-38-28-19(2)26(32)23(13-24(28)27(25)37)20(3)34-30(4)10-7-11-30/h6,8-9,12-13,16-18,20,34H,7,10-11,14-15H2,1-5H3
InChIKeyCGVLDFWWFOTLDQ-UHFFFAOYSA-N
XLogP6.35
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]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-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The IUPAC name of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one (CID 170271372) is 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one.
What is the SMILES notation for 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The canonical SMILES for 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one is Cc1c(F)c(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12.
What is the InChIKey of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The InChIKey is CGVLDFWWFOTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-18-14-31(15-18,29-35-33-17-36(29)5)22-9-6-8-21(12-22)25-16-38-28-19(2)26(32)23(13-24(28)27(25)37)20(3)34-30(4)10-7-11-30/h6,8-9,12-13,16-18,20,34H,7,10-11,14-15H2,1-5H3.
What are the key properties of 7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
7-fluoro-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one has a molecular weight of 514.65 g/mol, XLogP of 6.35, 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-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one is sourced from PubChem (CID 170271372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).