(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid

C19H24BrN3O4 — CID 18656844

IUPAC(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
SMILESO=C(NC1CCCN2CCC[C@H](C(=O)O)N2C1=O)[C@H](Br)Cc1ccccc1
InChIInChI=1S/C19H24BrN3O4/c20-14(12-13-6-2-1-3-7-13)17(24)21-15-8-4-10-22-11-5-9-16(19(26)27)23(22)18(15)25/h1-3,6-7,14-16H,4-5,8-12H2,(H,21,24)(H,26,27)/t14-,15?,16-/m1/s1
InChIKeyIWGZUWDMGCCKTE-YTPLPTRZSA-N
MW438.32 g/mol
LogP1.56
Rot. Bonds5

About (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid

(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid (PubChem CID 18656844) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
PubChem CID18656844
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Name(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
SMILESO=C(NC1CCCN2CCC[C@H](C(=O)O)N2C1=O)[C@H](Br)Cc1ccccc1
InChIInChI=1S/C19H24BrN3O4/c20-14(12-13-6-2-1-3-7-13)17(24)21-15-8-4-10-22-11-5-9-16(19(26)27)23(22)18(15)25/h1-3,6-7,14-16H,4-5,8-12H2,(H,21,24)(H,26,27)/t14-,15?,16-/m1/s1
InChIKeyIWGZUWDMGCCKTE-YTPLPTRZSA-N
XLogP1.56
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid?
The IUPAC name of (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid (CID 18656844) is (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid.
What is the SMILES notation for (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid?
The canonical SMILES for (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid is O=C(NC1CCCN2CCC[C@H](C(=O)O)N2C1=O)[C@H](Br)Cc1ccccc1.
What is the InChIKey of (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid?
The InChIKey is IWGZUWDMGCCKTE-YTPLPTRZSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c20-14(12-13-6-2-1-3-7-13)17(24)21-15-8-4-10-22-11-5-9-16(19(26)27)23(22)18(15)25/h1-3,6-7,14-16H,4-5,8-12H2,(H,21,24)(H,26,27)/t14-,15?,16-/m1/s1.
What are the key properties of (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid?
(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid has a molecular weight of 438.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid is sourced from PubChem (CID 18656844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).