oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

C18H28N4O2 — CID 97467022

IUPACoxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C18H28N4O2/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/h13,15H,1-12,14H2
InChIKeyZEULFGIUZWSJQZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.29
Rot. Bonds3

About oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (PubChem CID 97467022) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 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.

Molecular Properties

Compound Nameoxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
PubChem CID97467022
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameoxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C18H28N4O2/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/h13,15H,1-12,14H2
InChIKeyZEULFGIUZWSJQZ-UHFFFAOYSA-N
XLogP1.29
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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?
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 (CID 97467022) is oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.
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?
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 is O=C(C1CCOCC1)N1CCc2ncc(CN3CCCC3)n2CC1.
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?
The InChIKey is ZEULFGIUZWSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/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/h13,15H,1-12,14H2.
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?
oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone has a molecular weight of 332.45 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97467022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).