2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155848871

IUPAC2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18(9-14-1-2-14)20-11-16-10-19-17-3-5-21(6-7-22(16)17)12-15-4-8-24-13-15;3-2(4,5)1(6)7/h10,14-15H,1-9,11-13H2,(H,20,23);(H,6,7)
InChIKeyTXNSBUYRNLCLRC-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.83
Rot. Bonds6

About 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155848871) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155848871
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18(9-14-1-2-14)20-11-16-10-19-17-3-5-21(6-7-22(16)17)12-15-4-8-24-13-15;3-2(4,5)1(6)7/h10,14-15H,1-9,11-13H2,(H,20,23);(H,6,7)
InChIKeyTXNSBUYRNLCLRC-UHFFFAOYSA-N
XLogP1.83
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(2-Cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467200
N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742503
N-[[7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744239
N-cyclopropyl-3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744887
Oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744893
2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744894
[3-(Morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744895
2-cyclopropyl-N-[[7-(1-fluorocyclopropanecarbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide
CID 129555797
2-cyclopropyl-N-[[7-(1-fluorocyclobutanecarbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide
CID 129555822
2-cyclopropyl-N-[[7-(3,3-difluorocyclobutanecarbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide
CID 129555838
2-cyclopropyl-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155826611
6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826614

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 155848871) is 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is O=C(CC1CC1)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXNSBUYRNLCLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c23-18(9-14-1-2-14)20-11-16-10-19-17-3-5-21(6-7-22(16)17)12-15-4-8-24-13-15;3-2(4,5)1(6)7/h10,14-15H,1-9,11-13H2,(H,20,23);(H,6,7).
What are the key properties of 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).