3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C14H11ClN2O2 — CID 827174

IUPAC3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2
InChIInChI=1S/C14H11ClN2O2/c1-19-9-3-5-11-10(7-9)14(18)17-13-6-8(15)2-4-12(13)16-11/h2-7,16H,1H3,(H,17,18)
InChIKeyIXOFYFZRTXYNDM-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.66
Rot. Bonds1

About 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 827174) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID827174
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2
InChIInChI=1S/C14H11ClN2O2/c1-19-9-3-5-11-10(7-9)14(18)17-13-6-8(15)2-4-12(13)16-11/h2-7,16H,1H3,(H,17,18)
InChIKeyIXOFYFZRTXYNDM-UHFFFAOYSA-N
XLogP3.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 827174) is 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2.
What is the InChIKey of 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IXOFYFZRTXYNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-19-9-3-5-11-10(7-9)14(18)17-13-6-8(15)2-4-12(13)16-11/h2-7,16H,1H3,(H,17,18).
What are the key properties of 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 274.71 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).