7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one

C24H29F3N4O2 — CID 145094748

About 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one

7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one (PubChem CID 145094748) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one.

Molecular Properties

• Compound Name: 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one
• PubChem CID: 145094748
• Molecular Formula: C24H29F3N4O2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.22
• IUPAC Name: 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one
• SMILES: CC(CCCCC(F)(F)F)C(=O)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
• InChI: InChI=1S/C24H29F3N4O2/c1-17(5-2-3-9-24(25,26)27)23(32)31-16-18-6-4-10-28-22(18)29-20-8-7-19(15-21(20)31)30-11-13-33-14-12-30/h4,6-8,10,15,17H,2-3,5,9,11-14,16H2,1H3,(H,28,29)
• InChIKey: JLODFHWIBCUTAH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one?

The IUPAC name of 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one (CID 145094748) is 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one.

What is the SMILES notation for 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one?

The canonical SMILES for 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one is CC(CCCCC(F)(F)F)C(=O)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.

What is the InChIKey of 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one?

The InChIKey is JLODFHWIBCUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-17(5-2-3-9-24(25,26)27)23(32)31-16-18-6-4-10-28-22(18)29-20-8-7-19(15-21(20)31)30-11-13-33-14-12-30/h4,6-8,10,15,17H,2-3,5,9,11-14,16H2,1H3,(H,28,29).

What are the key properties of 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one?

7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one has a molecular weight of 462.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,7-trifluoro-2-methyl-1-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)heptan-1-one is sourced from PubChem (CID 145094748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).