2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C39H58ClN3O5 — CID 143294293

About 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 143294293) has the molecular formula C39H58ClN3O5 and a molecular weight of 684.36 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 143294293
• Molecular Formula: C39H58ClN3O5
• Molecular Weight: 684.36 g/mol
• Exact Mass: 683.41
• IUPAC Name: 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: C=C(OCC(C)=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CCCC(CCC)C1CCOCC1.Cc1cc(C)c(O)c(Cl)c1
• InChI: InChI=1S/C19H25N3O3.C12H24O.C8H9ClO/c1-14(23)13-25-15(2)21-10-8-17(9-11-21)22-12-7-16-5-3-4-6-18(16)20-19(22)24;1-3-5-11(6-4-2)12-7-9-13-10-8-12;1-5-3-6(2)8(10)7(9)4-5/h3-6,17H,2,7-13H2,1H3,(H,20,24);11-12H,3-10H2,1-2H3;3-4,10H,1-2H3
• InChIKey: DPQUFVWGBJBXEZ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.36
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 143294293) is 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C=C(OCC(C)=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CCCC(CCC)C1CCOCC1.Cc1cc(C)c(O)c(Cl)c1.

What is the InChIKey of 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is DPQUFVWGBJBXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C12H24O.C8H9ClO/c1-14(23)13-25-15(2)21-10-8-17(9-11-21)22-12-7-16-5-3-4-6-18(16)20-19(22)24;1-3-5-11(6-4-2)12-7-9-13-10-8-12;1-5-3-6(2)8(10)7(9)4-5/h3-6,17H,2,7-13H2,1H3,(H,20,24);11-12H,3-10H2,1-2H3;3-4,10H,1-2H3.

What are the key properties of 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 684.36 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-dimethylphenol;4-heptan-4-yloxane;3-[1-[1-(2-oxopropoxy)ethenyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 143294293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).