N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane

C22H32FN5O2 — CID 161473929

IUPACN-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane
SMILESC.CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)F
InChIInChI=1S/C21H28FN5O2.CH4/c1-21(2,22)17(20(29)23-3)25-19(28)16-15-13-26(4)11-8-12-27(15)18(24-16)14-9-6-5-7-10-14;/h5-7,9-10,17H,8,11-13H2,1-4H3,(H,23,29)(H,25,28);1H4
InChIKeyWDLPQOVWKFYLPD-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.61
Rot. Bonds5

About N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane

N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane (PubChem CID 161473929) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane.

Molecular Properties

Compound NameN-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane
PubChem CID161473929
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC NameN-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane
SMILESC.CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)F
InChIInChI=1S/C21H28FN5O2.CH4/c1-21(2,22)17(20(29)23-3)25-19(28)16-15-13-26(4)11-8-12-27(15)18(24-16)14-9-6-5-7-10-14;/h5-7,9-10,17H,8,11-13H2,1-4H3,(H,23,29)(H,25,28);1H4
InChIKeyWDLPQOVWKFYLPD-UHFFFAOYSA-N
XLogP2.61
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane?
The IUPAC name of N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane (CID 161473929) is N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane.
What is the SMILES notation for N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane?
The canonical SMILES for N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane is C.CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)F.
What is the InChIKey of N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane?
The InChIKey is WDLPQOVWKFYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2.CH4/c1-21(2,22)17(20(29)23-3)25-19(28)16-15-13-26(4)11-8-12-27(15)18(24-16)14-9-6-5-7-10-14;/h5-7,9-10,17H,8,11-13H2,1-4H3,(H,23,29)(H,25,28);1H4.
What are the key properties of N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane?
N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane has a molecular weight of 417.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane is sourced from PubChem (CID 161473929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).