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

C17H22F3N5O3 — CID 155856847

IUPACN-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
SMILESCNC(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c1-16-15(21)11-19-7-4-8-20-12-17-13(14(20)10-19)9-18-5-2-3-6-18;3-2(4,5)1(6)7/h2-3,5-6,12H,4,7-11H2,1H3,(H,16,21);(H,6,7)
InChIKeyFMRWBMFWAQATCI-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.32
Rot. Bonds4

About 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

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 (PubChem CID 155856847) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID155856847
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC NameN-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
SMILESCNC(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c1-16-15(21)11-19-7-4-8-20-12-17-13(14(20)10-19)9-18-5-2-3-6-18;3-2(4,5)1(6)7/h2-3,5-6,12H,4,7-11H2,1H3,(H,16,21);(H,6,7)
InChIKeyFMRWBMFWAQATCI-UHFFFAOYSA-N
XLogP1.32
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
CID 97413597
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
1-((1H-Pyrrol-1-Yl)Methyl)-6,7,8,9-Tetrahydro-5H-Imidazo[1,5-A][1,4]Diazepine
CID 124525829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CN1CCCn2cnc(Cn3cccc3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FMRWBMFWAQATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.C2HF3O2/c1-16-15(21)11-19-7-4-8-20-12-17-13(14(20)10-19)9-18-5-2-3-6-18;3-2(4,5)1(6)7/h2-3,5-6,12H,4,7-11H2,1H3,(H,16,21);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 401.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155856847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).