N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide

C27H26F3N5O5 — CID 140687715

About N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140687715) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140687715
• Molecular Formula: C27H26F3N5O5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.19
• IUPAC Name: N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: COc1cccc2c1NC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)C(C(N)=O)c1conc1C)N=C2c1ccccc1
• InChI: InChI=1S/C27H26F3N5O5/c1-14-18(13-40-35-14)20(23(31)36)16(11-12-27(28,29)30)25(37)34-24-26(38)33-22-17(9-6-10-19(22)39-2)21(32-24)15-7-4-3-5-8-15/h3-10,13,16,20,24H,11-12H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t16?,20?,24-/m1/s1
• InChIKey: RIYGCWWBGVIYHN-XWKHCGOCSA-N
• XLogP: 3.45
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 140687715) is N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)C(C(N)=O)c1conc1C)N=C2c1ccccc1.

What is the InChIKey of N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is RIYGCWWBGVIYHN-XWKHCGOCSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-14-18(13-40-35-14)20(23(31)36)16(11-12-27(28,29)30)25(37)34-24-26(38)33-22-17(9-6-10-19(22)39-2)21(32-24)15-7-4-3-5-8-15/h3-10,13,16,20,24H,11-12H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t16?,20?,24-/m1/s1.

What are the key properties of N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 557.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3-methyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).