3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate

C25H20ClF3N4O4 — CID 175083351

About 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate

3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate (PubChem CID 175083351) has the molecular formula C25H20ClF3N4O4 and a molecular weight of 532.91 g/mol. Its IUPAC name is 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate.

Molecular Properties

• Compound Name: 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate
• PubChem CID: 175083351
• Molecular Formula: C25H20ClF3N4O4
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.11
• IUPAC Name: 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate
• SMILES: Cc1cnc2n1-c1c(ccc(C(F)(F)F)c1Cl)C(c1ccccn1)=N[C@H]2CCC(=O)OOC(=O)C1CC1
• InChI: InChI=1S/C25H20ClF3N4O4/c1-13-12-31-23-18(9-10-19(34)36-37-24(35)14-5-6-14)32-21(17-4-2-3-11-30-17)15-7-8-16(25(27,28)29)20(26)22(15)33(13)23/h2-4,7-8,11-12,14,18H,5-6,9-10H2,1H3/t18-/m0/s1
• InChIKey: POOGNZXVPBWODA-SFHVURJKSA-N
• XLogP: 5.33
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate?

The IUPAC name of 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate (CID 175083351) is 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate.

What is the SMILES notation for 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate?

The canonical SMILES for 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate is Cc1cnc2n1-c1c(ccc(C(F)(F)F)c1Cl)C(c1ccccn1)=N[C@H]2CCC(=O)OOC(=O)C1CC1.

What is the InChIKey of 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate?

The InChIKey is POOGNZXVPBWODA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20ClF3N4O4/c1-13-12-31-23-18(9-10-19(34)36-37-24(35)14-5-6-14)32-21(17-4-2-3-11-30-17)15-7-8-16(25(27,28)29)20(26)22(15)33(13)23/h2-4,7-8,11-12,14,18H,5-6,9-10H2,1H3/t18-/m0/s1.

What are the key properties of 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate?

3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate has a molecular weight of 532.91 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-10-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboperoxoate is sourced from PubChem (CID 175083351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).