(5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione

C21H24ClN5O3 — CID 175590417

About (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione

(5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione (PubChem CID 175590417) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione
• PubChem CID: 175590417
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione
• SMILES: C[C@H]1CN(C(=O)CC[C@@]2(c3nccn3C)NC(=O)NC2=O)CCc2ccc(Cl)cc21
• InChI: InChI=1S/C21H24ClN5O3/c1-13-12-27(9-6-14-3-4-15(22)11-16(13)14)17(28)5-7-21(18-23-8-10-26(18)2)19(29)24-20(30)25-21/h3-4,8,10-11,13H,5-7,9,12H2,1-2H3,(H2,24,25,29,30)/t13-,21-/m0/s1
• InChIKey: NIVFSUWYSSXAQK-ZSEKCTLFSA-N
• XLogP: 2.08
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione (CID 175590417) is (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione is C[C@H]1CN(C(=O)CC[C@@]2(c3nccn3C)NC(=O)NC2=O)CCc2ccc(Cl)cc21.

What is the InChIKey of (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione?

The InChIKey is NIVFSUWYSSXAQK-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-13-12-27(9-6-14-3-4-15(22)11-16(13)14)17(28)5-7-21(18-23-8-10-26(18)2)19(29)24-20(30)25-21/h3-4,8,10-11,13H,5-7,9,12H2,1-2H3,(H2,24,25,29,30)/t13-,21-/m0/s1.

What are the key properties of (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione?

(5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione has a molecular weight of 429.91 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-(1-methylimidazol-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 175590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).