1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate

C21H19BrN4O2 — CID 175391818

IUPAC1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate
SMILESCCC(=O)OC(C)C1N=C(c2ccccn2)c2cc(Br)ccc2-n2ccnc21
InChIInChI=1S/C21H19BrN4O2/c1-3-18(27)28-13(2)19-21-24-10-11-26(21)17-8-7-14(22)12-15(17)20(25-19)16-6-4-5-9-23-16/h4-13,19H,3H2,1-2H3
InChIKeyPOHAWODMDRFUHP-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.26
Rot. Bonds4

About 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate

1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate (PubChem CID 175391818) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate.

Molecular Properties

Compound Name1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate
PubChem CID175391818
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate
SMILESCCC(=O)OC(C)C1N=C(c2ccccn2)c2cc(Br)ccc2-n2ccnc21
InChIInChI=1S/C21H19BrN4O2/c1-3-18(27)28-13(2)19-21-24-10-11-26(21)17-8-7-14(22)12-15(17)20(25-19)16-6-4-5-9-23-16/h4-13,19H,3H2,1-2H3
InChIKeyPOHAWODMDRFUHP-UHFFFAOYSA-N
XLogP4.26
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate?
The IUPAC name of 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate (CID 175391818) is 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate.
What is the SMILES notation for 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate?
The canonical SMILES for 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate is CCC(=O)OC(C)C1N=C(c2ccccn2)c2cc(Br)ccc2-n2ccnc21.
What is the InChIKey of 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate?
The InChIKey is POHAWODMDRFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-3-18(27)28-13(2)19-21-24-10-11-26(21)17-8-7-14(22)12-15(17)20(25-19)16-6-4-5-9-23-16/h4-13,19H,3H2,1-2H3.
What are the key properties of 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate?
1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate has a molecular weight of 439.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate is sourced from PubChem (CID 175391818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).