2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone

C17H28N4O — CID 97466992

IUPAC2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESCC(C)N(C)Cc1cnc2n1CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C17H28N4O/c1-13(2)19(3)12-15-11-18-16-6-7-20(8-9-21(15)16)17(22)10-14-4-5-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeyXVQHJKBXKVJDAB-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.91
Rot. Bonds5

About 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone

2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (PubChem CID 97466992) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
PubChem CID97466992
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESCC(C)N(C)Cc1cnc2n1CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C17H28N4O/c1-13(2)19(3)12-15-11-18-16-6-7-20(8-9-21(15)16)17(22)10-14-4-5-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeyXVQHJKBXKVJDAB-UHFFFAOYSA-N
XLogP1.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (CID 97466992) is 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone is CC(C)N(C)Cc1cnc2n1CCN(C(=O)CC1CC1)CC2.
What is the InChIKey of 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is XVQHJKBXKVJDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)19(3)12-15-11-18-16-6-7-20(8-9-21(15)16)17(22)10-14-4-5-14/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 304.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 97466992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).