9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C17H17ClN2O3 — CID 69218821

IUPAC9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1CCCO)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C17H17ClN2O3/c1-23-16-9-15-14(7-10(16)3-2-6-21)20-17(22)12-5-4-11(18)8-13(12)19-15/h4-5,7-9,19,21H,2-3,6H2,1H3,(H,20,22)
InChIKeyDKSMFVXBIXQFPB-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.58
Rot. Bonds4

About 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69218821) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69218821
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1CCCO)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C17H17ClN2O3/c1-23-16-9-15-14(7-10(16)3-2-6-21)20-17(22)12-5-4-11(18)8-13(12)19-15/h4-5,7-9,19,21H,2-3,6H2,1H3,(H,20,22)
InChIKeyDKSMFVXBIXQFPB-UHFFFAOYSA-N
XLogP3.58
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69218821) is 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc2c(cc1CCCO)NC(=O)c1ccc(Cl)cc1N2.
What is the InChIKey of 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is DKSMFVXBIXQFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-23-16-9-15-14(7-10(16)3-2-6-21)20-17(22)12-5-4-11(18)8-13(12)19-15/h4-5,7-9,19,21H,2-3,6H2,1H3,(H,20,22).
What are the key properties of 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 332.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69218821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).