N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C21H27F2N5O2 — CID 66932139

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3ccc(F)c(F)c3)nc(C(=O)NC(C(N)=O)C(C)(C)C)c2C1
InChIInChI=1S/C21H27F2N5O2/c1-21(2,3)17(18(24)29)26-20(30)16-15-11-27(4)8-5-9-28(15)19(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H2,24,29)(H,26,30)
InChIKeyDARJHHWXTOWWRD-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.29
Rot. Bonds4

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66932139) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID66932139
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3ccc(F)c(F)c3)nc(C(=O)NC(C(N)=O)C(C)(C)C)c2C1
InChIInChI=1S/C21H27F2N5O2/c1-21(2,3)17(18(24)29)26-20(30)16-15-11-27(4)8-5-9-28(15)19(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H2,24,29)(H,26,30)
InChIKeyDARJHHWXTOWWRD-UHFFFAOYSA-N
XLogP2.29
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
N-(2-Fluorophenyl)-3-(3-fluorophenyl)-N-methyl-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16019938
N-Benzyl-N-ethyl-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16020463
2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16021725
2-(3-ethyl-5-methyl-2-phenylimidazol-4-yl)-N-[(2,3,4-trifluorophenyl)methyl]acetamide
CID 56662912
2-(3,5-dimethyl-2-phenylimidazol-4-yl)-N-[(2,3,4-trifluorophenyl)methyl]acetamide
CID 56683282
2-(4-fluorophenyl)-5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-1H-imidazole-4-carboxamide
CID 162663519
1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 11619540
3-[(Cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
CID 71715559
3-[(2,2-Dimethylpropanoylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
CID 89754681
9-Fluoro-3-(formamidomethyl)-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
CID 89754688
9-Fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-[(propan-2-ylamino)methyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
CID 89755332

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66932139) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CN1CCCn2c(-c3ccc(F)c(F)c3)nc(C(=O)NC(C(N)=O)C(C)(C)C)c2C1.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is DARJHHWXTOWWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-21(2,3)17(18(24)29)26-20(30)16-15-11-27(4)8-5-9-28(15)19(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H2,24,29)(H,26,30).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(3,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66932139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).