2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

C17H18N2O2 — CID 64851980

IUPAC2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCCNc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-14-6-3-5-13(11-14)12-17(21)19-10-4-9-18-15-7-1-2-8-16(15)19/h1-3,5-8,11,18,20H,4,9-10,12H2
InChIKeyPUGUTIYCLURGJB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.78
Rot. Bonds2

About 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 64851980) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID64851980
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCCNc2ccccc21
InChIInChI=1S/C17H18N2O2/c20-14-6-3-5-13(11-14)12-17(21)19-10-4-9-18-15-7-1-2-8-16(15)19/h1-3,5-8,11,18,20H,4,9-10,12H2
InChIKeyPUGUTIYCLURGJB-UHFFFAOYSA-N
XLogP2.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 64851980) is 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is O=C(Cc1cccc(O)c1)N1CCCNc2ccccc21.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is PUGUTIYCLURGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-14-6-3-5-13(11-14)12-17(21)19-10-4-9-18-15-7-1-2-8-16(15)19/h1-3,5-8,11,18,20H,4,9-10,12H2.
What are the key properties of 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 282.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 64851980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).