ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C17H20N2O — CID 144504355

IUPACethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC.O=C1NCCNc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C15H14N2O.C2H6/c18-15-13-10-12(11-4-2-1-3-5-11)6-7-14(13)16-8-9-17-15;1-2/h1-7,10,16H,8-9H2,(H,17,18);1-2H3
InChIKeyJAPYYKUJPHCHGI-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.54
Rot. Bonds1

About ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 144504355) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Nameethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID144504355
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Nameethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC.O=C1NCCNc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C15H14N2O.C2H6/c18-15-13-10-12(11-4-2-1-3-5-11)6-7-14(13)16-8-9-17-15;1-2/h1-7,10,16H,8-9H2,(H,17,18);1-2H3
InChIKeyJAPYYKUJPHCHGI-UHFFFAOYSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 144504355) is ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is CC.O=C1NCCNc2ccc(-c3ccccc3)cc21.
What is the InChIKey of ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is JAPYYKUJPHCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C2H6/c18-15-13-10-12(11-4-2-1-3-5-11)6-7-14(13)16-8-9-17-15;1-2/h1-7,10,16H,8-9H2,(H,17,18);1-2H3.
What are the key properties of ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 268.36 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-phenyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 144504355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).