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

C20H30F3N5O4 — CID 118744896

IUPACmorpholin-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
SMILESO=C(N1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c24-18(22-10-12-25-13-11-22)21-7-4-17-19-14-16(23(17)9-8-21)15-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h14H,1-13,15H2;(H,6,7)
InChIKeyYIZXBFSJNIASTC-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.81
Rot. Bonds2

About 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

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 (PubChem CID 118744896) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemorpholin-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
PubChem CID118744896
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Namemorpholin-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
SMILESO=C(N1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c24-18(22-10-12-25-13-11-22)21-7-4-17-19-14-16(23(17)9-8-21)15-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h14H,1-13,15H2;(H,6,7)
InChIKeyYIZXBFSJNIASTC-UHFFFAOYSA-N
XLogP1.81
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YIZXBFSJNIASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.C2HF3O2/c24-18(22-10-12-25-13-11-22)21-7-4-17-19-14-16(23(17)9-8-21)15-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h14H,1-13,15H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 461.49 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).