1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

C23H28F3N5O3 — CID 155841134

IUPAC1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1ncn2c1CN(C(=O)c1ccc3[nH]ccc3c1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O.C2HF3O2/c1-15(2)24(3)12-19-20-13-25(9-4-10-26(20)14-23-19)21(27)17-5-6-18-16(11-17)7-8-22-18;3-2(4,5)1(6)7/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3;(H,6,7)
InChIKeyDMNFRMQVHVQISH-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.88
Rot. Bonds4

About 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841134) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155841134
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1ncn2c1CN(C(=O)c1ccc3[nH]ccc3c1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O.C2HF3O2/c1-15(2)24(3)12-19-20-13-25(9-4-10-26(20)14-23-19)21(27)17-5-6-18-16(11-17)7-8-22-18;3-2(4,5)1(6)7/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3;(H,6,7)
InChIKeyDMNFRMQVHVQISH-UHFFFAOYSA-N
XLogP3.88
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838889
N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155862750
(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155854937
ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26141481
[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone
CID 138382604
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 97413618
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061
2-phenyl-1-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854351
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155841134) is 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1ncn2c1CN(C(=O)c1ccc3[nH]ccc3c1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DMNFRMQVHVQISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.C2HF3O2/c1-15(2)24(3)12-19-20-13-25(9-4-10-26(20)14-23-19)21(27)17-5-6-18-16(11-17)7-8-22-18;3-2(4,5)1(6)7/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3;(H,6,7).
What are the key properties of 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 479.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).