7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C16H13ClN2O2 — CID 12522161

IUPAC7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H13ClN2O2/c1-21-12-4-2-3-10(7-12)16-13-8-11(17)5-6-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJPSGKFVCUQLFJS-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.14
Rot. Bonds2

About 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 12522161) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID12522161
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H13ClN2O2/c1-21-12-4-2-3-10(7-12)16-13-8-11(17)5-6-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJPSGKFVCUQLFJS-UHFFFAOYSA-N
XLogP3.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 12522161) is 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JPSGKFVCUQLFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-12-4-2-3-10(7-12)16-13-8-11(17)5-6-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 300.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 12522161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).