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

C20H29F3N4O4 — CID 118744893

IUPACoxan-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
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18(15-4-11-24-12-5-15)21-8-3-17-19-13-16(22(17)10-9-21)14-20-6-1-2-7-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7)
InChIKeyVBTBKGXSWPWXPU-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.92
Rot. Bonds3

About 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

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 (PubChem CID 118744893) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoxan-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
PubChem CID118744893
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Nameoxan-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
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18(15-4-11-24-12-5-15)21-8-3-17-19-13-16(22(17)10-9-21)14-20-6-1-2-7-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7)
InChIKeyVBTBKGXSWPWXPU-UHFFFAOYSA-N
XLogP1.92
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VBTBKGXSWPWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c23-18(15-4-11-24-12-5-15)21-8-3-17-19-13-16(22(17)10-9-21)14-20-6-1-2-7-20;3-2(4,5)1(6)7/h13,15H,1-12,14H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 446.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).