2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C18H20ClN3O — CID 14409

IUPAC2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyONZPYYBDRDYTAH-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one

2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 14409) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID14409
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyONZPYYBDRDYTAH-UHFFFAOYSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 14409) is 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ONZPYYBDRDYTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3.
What are the key properties of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 329.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).