N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C19H21F5N4O4 — CID 87667426

IUPACN-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(=O)N1C[C@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H21F5N4O4/c1-10(15(30)25-9-18(20,21)19(22,23)24)16(31)26-12-8-28(11(2)29)14-7-5-4-6-13(14)27(3)17(12)32/h4-7,10,12H,8-9H2,1-3H3,(H,25,30)(H,26,31)/t10?,12-/m0/s1
InChIKeyMPHDFVZMWVQMLC-KFJBMODSSA-N
MW464.39 g/mol
LogP1.45
Rot. Bonds5

About N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 87667426) has the molecular formula C19H21F5N4O4 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound NameN-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID87667426
Molecular FormulaC19H21F5N4O4
Molecular Weight464.39 g/mol
Exact Mass464.15
IUPAC NameN-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(=O)N1C[C@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H21F5N4O4/c1-10(15(30)25-9-18(20,21)19(22,23)24)16(31)26-12-8-28(11(2)29)14-7-5-4-6-13(14)27(3)17(12)32/h4-7,10,12H,8-9H2,1-3H3,(H,25,30)(H,26,31)/t10?,12-/m0/s1
InChIKeyMPHDFVZMWVQMLC-KFJBMODSSA-N
XLogP1.45
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 87667426) is N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(=O)N1C[C@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)C(=O)N(C)c2ccccc21.
What is the InChIKey of N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is MPHDFVZMWVQMLC-KFJBMODSSA-N. The full InChI is InChI=1S/C19H21F5N4O4/c1-10(15(30)25-9-18(20,21)19(22,23)24)16(31)26-12-8-28(11(2)29)14-7-5-4-6-13(14)27(3)17(12)32/h4-7,10,12H,8-9H2,1-3H3,(H,25,30)(H,26,31)/t10?,12-/m0/s1.
What are the key properties of N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 464.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 87667426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).