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

C30H33FN4O2 — CID 170270259

IUPAC3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C30H33FN4O2/c1-18-13-21(19(2)33-29(3)11-6-12-29)15-24-26(36)25(16-37-27(18)24)20-7-5-8-23(14-20)30(31,22-9-10-22)28-34-32-17-35(28)4/h5,7-8,13-17,19,22,33H,6,9-12H2,1-4H3
InChIKeyAOUQGMYHGUJTPR-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.11
Rot. Bonds7

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

3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one (PubChem CID 170270259) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one
PubChem CID170270259
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one
SMILESCc1cc(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C30H33FN4O2/c1-18-13-21(19(2)33-29(3)11-6-12-29)15-24-26(36)25(16-37-27(18)24)20-7-5-8-23(14-20)30(31,22-9-10-22)28-34-32-17-35(28)4/h5,7-8,13-17,19,22,33H,6,9-12H2,1-4H3
InChIKeyAOUQGMYHGUJTPR-UHFFFAOYSA-N
XLogP6.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one?
The IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one (CID 170270259) is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one.
What is the SMILES notation for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one?
The canonical SMILES for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one is Cc1cc(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12.
What is the InChIKey of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one?
The InChIKey is AOUQGMYHGUJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-18-13-21(19(2)33-29(3)11-6-12-29)15-24-26(36)25(16-37-27(18)24)20-7-5-8-23(14-20)30(31,22-9-10-22)28-34-32-17-35(28)4/h5,7-8,13-17,19,22,33H,6,9-12H2,1-4H3.
What are the key properties of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one?
3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one has a molecular weight of 500.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one is sourced from PubChem (CID 170270259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).