1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide

C33H37F2N5O5 — CID 149150527

IUPAC1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide
SMILESCOc1ccc(CCN(CC(=O)NN)C(=O)C2CC(=O)N(CCc3ccc(F)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C33H37F2N5O5/c1-45-28-12-6-25(7-13-28)15-18-39(21-30(41)37-36)33(44)29-20-31(42)38(17-14-23-2-8-26(34)9-3-23)22-32(43)40(29)19-16-24-4-10-27(35)11-5-24/h2-13,29H,14-22,36H2,1H3,(H,37,41)
InChIKeyMEYYXTGHJXBKSF-UHFFFAOYSA-N
MW621.69 g/mol
LogP2.25
Rot. Bonds13

About 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide

1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide (PubChem CID 149150527) has the molecular formula C33H37F2N5O5 and a molecular weight of 621.69 g/mol. Its IUPAC name is 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide.

Molecular Properties

Compound Name1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide
PubChem CID149150527
Molecular FormulaC33H37F2N5O5
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC Name1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide
SMILESCOc1ccc(CCN(CC(=O)NN)C(=O)C2CC(=O)N(CCc3ccc(F)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C33H37F2N5O5/c1-45-28-12-6-25(7-13-28)15-18-39(21-30(41)37-36)33(44)29-20-31(42)38(17-14-23-2-8-26(34)9-3-23)22-32(43)40(29)19-16-24-4-10-27(35)11-5-24/h2-13,29H,14-22,36H2,1H3,(H,37,41)
InChIKeyMEYYXTGHJXBKSF-UHFFFAOYSA-N
XLogP2.25
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 42345548
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide
CID 143612801
2-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
N-[(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 26335253
ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
CID 68749270
(4R)-4-(dimethylsulfamoylamino)-1-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine
CID 42362146
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7438564
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide
CID 95730256
5-(4-methoxyphenyl)pentanehydrazide
CID 59015987
2-(4-ethylphenyl)-N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 95723598

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide?
The IUPAC name of 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide (CID 149150527) is 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide.
What is the SMILES notation for 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide?
The canonical SMILES for 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide is COc1ccc(CCN(CC(=O)NN)C(=O)C2CC(=O)N(CCc3ccc(F)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1.
What is the InChIKey of 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide?
The InChIKey is MEYYXTGHJXBKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O5/c1-45-28-12-6-25(7-13-28)15-18-39(21-30(41)37-36)33(44)29-20-31(42)38(17-14-23-2-8-26(34)9-3-23)22-32(43)40(29)19-16-24-4-10-27(35)11-5-24/h2-13,29H,14-22,36H2,1H3,(H,37,41).
What are the key properties of 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide?
1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide is sourced from PubChem (CID 149150527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).