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

C13H16N2O — CID 64851401

IUPACcyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(C1CC1)N1CCCNc2ccccc21
InChIInChI=1S/C13H16N2O/c16-13(10-6-7-10)15-9-3-8-14-11-4-1-2-5-12(11)15/h1-2,4-5,10,14H,3,6-9H2
InChIKeyCUHXBRFYANQDMW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.25
Rot. Bonds1

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

cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 64851401) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Namecyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID64851401
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Namecyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(C1CC1)N1CCCNc2ccccc21
InChIInChI=1S/C13H16N2O/c16-13(10-6-7-10)15-9-3-8-14-11-4-1-2-5-12(11)15/h1-2,4-5,10,14H,3,6-9H2
InChIKeyCUHXBRFYANQDMW-UHFFFAOYSA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 64851401) is cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(C1CC1)N1CCCNc2ccccc21.
What is the InChIKey of cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is CUHXBRFYANQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(10-6-7-10)15-9-3-8-14-11-4-1-2-5-12(11)15/h1-2,4-5,10,14H,3,6-9H2.
What are the key properties of cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 216.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 64851401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).