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

C18H28N4O3 — CID 97467067

IUPAC[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1
InChIInChI=1S/C18H28N4O3/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/h13,15H,1-12,14H2
InChIKeyQJBWJYPAZTZQHO-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.53
Rot. Bonds3

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

[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone (PubChem CID 97467067) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 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.

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
PubChem CID97467067
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1
InChIInChI=1S/C18H28N4O3/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/h13,15H,1-12,14H2
InChIKeyQJBWJYPAZTZQHO-UHFFFAOYSA-N
XLogP0.53
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
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 (CID 97467067) is [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone.
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?
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 is O=C(C1CCOCC1)N1CCc2ncc(CN3CCOCC3)n2CC1.
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?
The InChIKey is QJBWJYPAZTZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/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/h13,15H,1-12,14H2.
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?
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 97467067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).