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

C19H30N4O2 — CID 97467045

IUPACoxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1
InChIInChI=1S/C19H30N4O2/c24-19(16-5-12-25-13-6-16)22-9-4-18-20-14-17(23(18)11-10-22)15-21-7-2-1-3-8-21/h14,16H,1-13,15H2
InChIKeyDASPHVFWPKNVOB-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.68
Rot. Bonds3

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

oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (PubChem CID 97467045) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
PubChem CID97467045
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nameoxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1
InChIInChI=1S/C19H30N4O2/c24-19(16-5-12-25-13-6-16)22-9-4-18-20-14-17(23(18)11-10-22)15-21-7-2-1-3-8-21/h14,16H,1-13,15H2
InChIKeyDASPHVFWPKNVOB-UHFFFAOYSA-N
XLogP1.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.68
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-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (CID 97467045) is oxan-4-yl-[3-(piperidin-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-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is O=C(C1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1.
What is the InChIKey of oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The InChIKey is DASPHVFWPKNVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c24-19(16-5-12-25-13-6-16)22-9-4-18-20-14-17(23(18)11-10-22)15-21-7-2-1-3-8-21/h14,16H,1-13,15H2.
What are the key properties of oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
oxan-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone has a molecular weight of 346.48 g/mol, XLogP of 1.68, 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-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 97467045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).