7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one

C15H11ClN2O2 — CID 76974618

IUPAC7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C([13c]2[13cH][13cH][13cH][13cH][13cH]2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2/i1+1,2+1,3+1,4+1,5+1,10+1
InChIKeyPSADRZMLSXCSAS-GEPOPZQUSA-N
MW292.67 g/mol
LogP1.35
Rot. Bonds1

About 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one

7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one (PubChem CID 76974618) has the molecular formula C15H11ClN2O2 and a molecular weight of 292.67 g/mol. Its IUPAC name is 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one
PubChem CID76974618
Molecular FormulaC15H11ClN2O2
Molecular Weight292.67 g/mol
Exact Mass292.07
IUPAC Name7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C([13c]2[13cH][13cH][13cH][13cH][13cH]2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2/i1+1,2+1,3+1,4+1,5+1,10+1
InChIKeyPSADRZMLSXCSAS-GEPOPZQUSA-N
XLogP1.35
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one (CID 76974618) is 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one is O=C1CN(O)C([13c]2[13cH][13cH][13cH][13cH][13cH]2)=c2cc(Cl)ccc2=N1.
What is the InChIKey of 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one?
The InChIKey is PSADRZMLSXCSAS-GEPOPZQUSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2/i1+1,2+1,3+1,4+1,5+1,10+1.
What are the key properties of 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one?
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one has a molecular weight of 292.67 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 76974618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).