[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

C20H29F3N4O5 — CID 118744895

IUPAC[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
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c23-18(15-2-9-24-10-3-15)21-4-1-17-19-13-16(22(17)6-5-21)14-20-7-11-25-12-8-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7)
InChIKeyXHHQGPZNMAWCIO-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.16
Rot. Bonds3

About [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

[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 (PubChem CID 118744895) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118744895
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name[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
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c23-18(15-2-9-24-10-3-15)21-4-1-17-19-13-16(22(17)6-5-21)14-20-7-11-25-12-8-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7)
InChIKeyXHHQGPZNMAWCIO-UHFFFAOYSA-N
XLogP1.16
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is XHHQGPZNMAWCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c23-18(15-2-9-24-10-3-15)21-4-1-17-19-13-16(22(17)6-5-21)14-20-7-11-25-12-8-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 462.47 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118744895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).