N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid

C18H24F3N5O3 — CID 155856943

IUPACN,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-18(2)16(22)12-20-8-5-9-21-13-17-14(15(21)11-20)10-19-6-3-4-7-19;3-2(4,5)1(6)7/h3-4,6-7,13H,5,8-12H2,1-2H3;(H,6,7)
InChIKeyMUBISVWLMFFRIL-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.66
Rot. Bonds4

About N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155856943) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155856943
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC NameN,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-18(2)16(22)12-20-8-5-9-21-13-17-14(15(21)11-20)10-19-6-3-4-7-19;3-2(4,5)1(6)7/h3-4,6-7,13H,5,8-12H2,1-2H3;(H,6,7)
InChIKeyMUBISVWLMFFRIL-UHFFFAOYSA-N
XLogP1.66
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155856847
7-[(3-Methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857224
8-[2-(1H-pyrrol-1-yl)pentanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56897249
Tert-butyl 3-pyrrol-1-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
CID 176173688
(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
CID 95721903
(2R)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
CID 95721904
N-propan-2-yl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
CID 97405503
N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide
CID 97519539
N-methyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide
CID 97519540

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155856943) is N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MUBISVWLMFFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.C2HF3O2/c1-18(2)16(22)12-20-8-5-9-21-13-17-14(15(21)11-20)10-19-6-3-4-7-19;3-2(4,5)1(6)7/h3-4,6-7,13H,5,8-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).