2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C37H36FN3O5 — CID 91274615

IUPAC2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(F)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C37H36FN3O5/c1-24-17-18-40(32(35(39)42)21-27-13-7-12-26-11-5-6-16-30(26)27)37(44)34(28-14-8-15-29(38)20-28)41(24)36(43)31(33-22-45-23-46-33)19-25-9-3-2-4-10-25/h2-16,20,22,24,31-32,34H,17-19,21,23H2,1H3,(H2,39,42)
InChIKeyQKXKADSJQZQCLH-UHFFFAOYSA-N
MW621.71 g/mol
LogP5.27
Rot. Bonds9

About 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 91274615) has the molecular formula C37H36FN3O5 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID91274615
Molecular FormulaC37H36FN3O5
Molecular Weight621.71 g/mol
Exact Mass621.26
IUPAC Name2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(F)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C37H36FN3O5/c1-24-17-18-40(32(35(39)42)21-27-13-7-12-26-11-5-6-16-30(26)27)37(44)34(28-14-8-15-29(38)20-28)41(24)36(43)31(33-22-45-23-46-33)19-25-9-3-2-4-10-25/h2-16,20,22,24,31-32,34H,17-19,21,23H2,1H3,(H2,39,42)
InChIKeyQKXKADSJQZQCLH-UHFFFAOYSA-N
XLogP5.27
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-Chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 91046654
2-[4-[2-(1,3-Dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 91323884
2-[3-(3-Cyanophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 91537394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 91274615) is 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(F)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is QKXKADSJQZQCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O5/c1-24-17-18-40(32(35(39)42)21-27-13-7-12-26-11-5-6-16-30(26)27)37(44)34(28-14-8-15-29(38)20-28)41(24)36(43)31(33-22-45-23-46-33)19-25-9-3-2-4-10-25/h2-16,20,22,24,31-32,34H,17-19,21,23H2,1H3,(H2,39,42).
What are the key properties of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 621.71 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 91274615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).