(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine

C20H19BrN4 — CID 71142572

IUPAC(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
SMILESCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C20H19BrN4/c1-3-6-17-20-23-12-13(2)25(20)18-9-8-14(21)11-15(18)19(24-17)16-7-4-5-10-22-16/h4-5,7-12,17H,3,6H2,1-2H3/t17-/m0/s1
InChIKeyNGSSGDAYIBNNAX-KRWDZBQOSA-N
MW395.30 g/mol
LogP5.03
Rot. Bonds3

About (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine

(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine (PubChem CID 71142572) has the molecular formula C20H19BrN4 and a molecular weight of 395.30 g/mol. Its IUPAC name is (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
PubChem CID71142572
Molecular FormulaC20H19BrN4
Molecular Weight395.30 g/mol
Exact Mass394.08
IUPAC Name(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
SMILESCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C20H19BrN4/c1-3-6-17-20-23-12-13(2)25(20)18-9-8-14(21)11-15(18)19(24-17)16-7-4-5-10-22-16/h4-5,7-12,17H,3,6H2,1-2H3/t17-/m0/s1
InChIKeyNGSSGDAYIBNNAX-KRWDZBQOSA-N
XLogP5.03
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine (CID 71142572) is (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine is CCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.
What is the InChIKey of (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine?
The InChIKey is NGSSGDAYIBNNAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19BrN4/c1-3-6-17-20-23-12-13(2)25(20)18-9-8-14(21)11-15(18)19(24-17)16-7-4-5-10-22-16/h4-5,7-12,17H,3,6H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine?
(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine has a molecular weight of 395.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 71142572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).