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

C17H28N4O — CID 97467018

IUPAC7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1nc2n(c1CN1CCCC1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C17H28N4O/c1-2-7-19(6-1)14-16-13-18-17-3-8-20(9-10-21(16)17)15-4-11-22-12-5-15/h13,15H,1-12,14H2
InChIKeyBETHVQGSTJSOEA-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.52
Rot. Bonds3

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

7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467018) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467018
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1nc2n(c1CN1CCCC1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C17H28N4O/c1-2-7-19(6-1)14-16-13-18-17-3-8-20(9-10-21(16)17)15-4-11-22-12-5-15/h13,15H,1-12,14H2
InChIKeyBETHVQGSTJSOEA-UHFFFAOYSA-N
XLogP1.52
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467018) is 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1nc2n(c1CN1CCCC1)CCN(C1CCOCC1)CC2.
What is the InChIKey of 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is BETHVQGSTJSOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-7-19(6-1)14-16-13-18-17-3-8-20(9-10-21(16)17)15-4-11-22-12-5-15/h13,15H,1-12,14H2.
What are the key properties of 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 304.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).