7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one

C19H22BrN4O+ — CID 20539

IUPAC7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one
SMILESCN(C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN4O/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16/h3-4,6-9,12H,5,10-11,13H2,1-2H3/p+1
InChIKeyYNHZQIGXNBMLRP-UHFFFAOYSA-O
MW402.32 g/mol
LogP1.06
Rot. Bonds5

About 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one

7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one (PubChem CID 20539) has the molecular formula C19H22BrN4O+ and a molecular weight of 402.32 g/mol. Its IUPAC name is 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one.

Molecular Properties

Compound Name7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one
PubChem CID20539
Molecular FormulaC19H22BrN4O+
Molecular Weight402.32 g/mol
Exact Mass401.10
IUPAC Name7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one
SMILESCN(C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN4O/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16/h3-4,6-9,12H,5,10-11,13H2,1-2H3/p+1
InChIKeyYNHZQIGXNBMLRP-UHFFFAOYSA-O
XLogP1.06
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one?
The IUPAC name of 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one (CID 20539) is 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one.
What is the SMILES notation for 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one?
The canonical SMILES for 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one is CN(C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one?
The InChIKey is YNHZQIGXNBMLRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN4O/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16/h3-4,6-9,12H,5,10-11,13H2,1-2H3/p+1.
What are the key properties of 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one?
7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one has a molecular weight of 402.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one is sourced from PubChem (CID 20539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).