oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C14H18N2O2 — CID 64851976

IUPACoxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(C1CCOC1)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N2O2/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2
InChIKeyOQUDLRZHTSHVFB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.87
Rot. Bonds1

About oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 64851976) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Nameoxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID64851976
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameoxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(C1CCOC1)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N2O2/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2
InChIKeyOQUDLRZHTSHVFB-UHFFFAOYSA-N
XLogP1.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
CID 115311242
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
3,4-dihydro-2H-quinolin-1-yl(oxan-3-yl)methanone
CID 71879683
(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-(oxolan-3-yl)methanone
CID 75921285
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(oxolan-3-yl)methanone
CID 77033492
5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851045
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 64851976) is oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(C1CCOC1)N1CCCNc2ccccc21.
What is the InChIKey of oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is OQUDLRZHTSHVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2.
What are the key properties of oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 64851976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).