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

C25H27F5N4O5 — CID 74412495

IUPAC2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1CN(CCOCc2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C25H27F5N4O5/c1-23(38,21(36)31-15-24(26,27)25(28,29)30)22(37)33-18-13-34(11-12-39-14-16-7-3-2-4-8-16)19-10-6-5-9-17(19)32-20(18)35/h2-10,18,38H,11-15H2,1H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyVMZWPMZNESNWOS-UHFFFAOYSA-N
MW558.50 g/mol
LogP2.21
Rot. Bonds10

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

2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 74412495) has the molecular formula C25H27F5N4O5 and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID74412495
Molecular FormulaC25H27F5N4O5
Molecular Weight558.50 g/mol
Exact Mass558.19
IUPAC Name2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1CN(CCOCc2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C25H27F5N4O5/c1-23(38,21(36)31-15-24(26,27)25(28,29)30)22(37)33-18-13-34(11-12-39-14-16-7-3-2-4-8-16)19-10-6-5-9-17(19)32-20(18)35/h2-10,18,38H,11-15H2,1H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyVMZWPMZNESNWOS-UHFFFAOYSA-N
XLogP2.21
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 74412495) is 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1CN(CCOCc2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is VMZWPMZNESNWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N4O5/c1-23(38,21(36)31-15-24(26,27)25(28,29)30)22(37)33-18-13-34(11-12-39-14-16-7-3-2-4-8-16)19-10-6-5-9-17(19)32-20(18)35/h2-10,18,38H,11-15H2,1H3,(H,31,36)(H,32,35)(H,33,37).
What are the key properties of 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 558.50 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 74412495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).