3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one

C16H18N2O2 — CID 64850807

IUPAC3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCNc2ccccc21
InChIInChI=1S/C16H18N2O2/c19-16(9-8-13-5-3-12-20-13)18-11-4-10-17-14-6-1-2-7-15(14)18/h1-3,5-7,12,17H,4,8-11H2
InChIKeyGFLLPNLLIYMAIA-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.06
Rot. Bonds3

About 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one

3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one (PubChem CID 64850807) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
PubChem CID64850807
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCNc2ccccc21
InChIInChI=1S/C16H18N2O2/c19-16(9-8-13-5-3-12-20-13)18-11-4-10-17-14-6-1-2-7-15(14)18/h1-3,5-7,12,17H,4,8-11H2
InChIKeyGFLLPNLLIYMAIA-UHFFFAOYSA-N
XLogP3.06
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one (CID 64850807) is 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one is O=C(CCc1ccco1)N1CCCNc2ccccc21.
What is the InChIKey of 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The InChIKey is GFLLPNLLIYMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(9-8-13-5-3-12-20-13)18-11-4-10-17-14-6-1-2-7-15(14)18/h1-3,5-7,12,17H,4,8-11H2.
What are the key properties of 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 64850807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).