[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H30F3N5O4 — CID 155839025

IUPAC[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cnc2n1CCN(C(=O)N1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.C2HF3O2/c1-3-19(4-2)14-15-13-18-16-5-6-20(7-8-22(15)16)17(23)21-9-11-24-12-10-21;3-2(4,5)1(6)7/h13H,3-12,14H2,1-2H3;(H,6,7)
InChIKeyKPJJMAMUYIDOJH-UHFFFAOYSA-N
MW449.47 g/mol
LogP1.67
Rot. Bonds4

About [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839025) has the molecular formula C19H30F3N5O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155839025
Molecular FormulaC19H30F3N5O4
Molecular Weight449.47 g/mol
Exact Mass449.22
IUPAC Name[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cnc2n1CCN(C(=O)N1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.C2HF3O2/c1-3-19(4-2)14-15-13-18-16-5-6-20(7-8-22(15)16)17(23)21-9-11-24-12-10-21;3-2(4,5)1(6)7/h13H,3-12,14H2,1-2H3;(H,6,7)
InChIKeyKPJJMAMUYIDOJH-UHFFFAOYSA-N
XLogP1.67
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467044
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467065
N-cyclopropyl-3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467066
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
Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744896
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118745366
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745772
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745920
N-ethyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746022

Frequently Asked Questions

What is the IUPAC name of [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155839025) is [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCN(CC)Cc1cnc2n1CCN(C(=O)N1CCOCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KPJJMAMUYIDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.C2HF3O2/c1-3-19(4-2)14-15-13-18-16-5-6-20(7-8-22(15)16)17(23)21-9-11-24-12-10-21;3-2(4,5)1(6)7/h13H,3-12,14H2,1-2H3;(H,6,7).
What are the key properties of [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).