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

C33H37FN4O2 — CID 176622120

IUPAC8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCC1CC(c2cccc(-c3coc4c(C5(F)CC5)cc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H37FN4O2/c1-20-16-32(17-20,30-37-35-19-38(30)4)24-8-5-7-22(13-24)26-18-40-29-25(28(26)39)14-23(15-27(29)33(34)11-12-33)21(2)36-31(3)9-6-10-31/h5,7-8,13-15,18-21,36H,6,9-12,16-17H2,1-4H3
InChIKeyKXENJHUQRYEAQF-UHFFFAOYSA-N
MW540.68 g/mol
LogP6.86
Rot. Bonds7

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

8-(1-fluorocyclopropyl)-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 176622120) has the molecular formula C33H37FN4O2 and a molecular weight of 540.68 g/mol. Its IUPAC name is 8-(1-fluorocyclopropyl)-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 Name8-(1-fluorocyclopropyl)-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 CID176622120
Molecular FormulaC33H37FN4O2
Molecular Weight540.68 g/mol
Exact Mass540.29
IUPAC Name8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCC1CC(c2cccc(-c3coc4c(C5(F)CC5)cc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H37FN4O2/c1-20-16-32(17-20,30-37-35-19-38(30)4)24-8-5-7-22(13-24)26-18-40-29-25(28(26)39)14-23(15-27(29)33(34)11-12-33)21(2)36-31(3)9-6-10-31/h5,7-8,13-15,18-21,36H,6,9-12,16-17H2,1-4H3
InChIKeyKXENJHUQRYEAQF-UHFFFAOYSA-N
XLogP6.86
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(1-fluorocyclopropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
CID 170270205
Preparation of (S)-3-(3-(3,3-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-8-methyl-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 168237885
Preparation of (S)-8-methyl-3-(3-(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)-5-trifluoromethylphenyl)-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 168237899
Preparation of 3-(3-((1R,3S)-3-fluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-8-methyl-6-(((S)-3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 168237908
Preparation of 3-(3-(cyclopropyl(4-methyl-4H-1,2,4-triazol-3-yl)methyl)phenyl)-7-fluoro-8-methyl-6-(((S)-3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
CID 168237921
7-Fluoro-8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
CID 168237924
3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-8-methylchromen-4-one
CID 168237938
8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
CID 168237941
7-fluoro-8-methyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 168237945
3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 168237960
3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 170161194
3-[3-[(S)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 170270228

Frequently Asked Questions

What is the IUPAC name of 8-(1-fluorocyclopropyl)-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 8-(1-fluorocyclopropyl)-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 176622120) is 8-(1-fluorocyclopropyl)-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 8-(1-fluorocyclopropyl)-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 8-(1-fluorocyclopropyl)-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 CC1CC(c2cccc(-c3coc4c(C5(F)CC5)cc(C(C)NC5(C)CCC5)cc4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 8-(1-fluorocyclopropyl)-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 KXENJHUQRYEAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O2/c1-20-16-32(17-20,30-37-35-19-38(30)4)24-8-5-7-22(13-24)26-18-40-29-25(28(26)39)14-23(15-27(29)33(34)11-12-33)21(2)36-31(3)9-6-10-31/h5,7-8,13-15,18-21,36H,6,9-12,16-17H2,1-4H3.
What are the key properties of 8-(1-fluorocyclopropyl)-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
8-(1-fluorocyclopropyl)-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 540.68 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-fluorocyclopropyl)-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 176622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).