benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate

C28H26N2O6 — CID 18317224

IUPACbenzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
SMILESCc1cc(C(=O)NC2CC(=O)c3ccccc3N(CC(=O)OCc3ccccc3)C2=O)cc(C)c1O
InChIInChI=1S/C28H26N2O6/c1-17-12-20(13-18(2)26(17)33)27(34)29-22-14-24(31)21-10-6-7-11-23(21)30(28(22)35)15-25(32)36-16-19-8-4-3-5-9-19/h3-13,22,33H,14-16H2,1-2H3,(H,29,34)
InChIKeyFVUWSPQOXFIIDV-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.47
Rot. Bonds6

About benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate

benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate (PubChem CID 18317224) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
PubChem CID18317224
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namebenzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
SMILESCc1cc(C(=O)NC2CC(=O)c3ccccc3N(CC(=O)OCc3ccccc3)C2=O)cc(C)c1O
InChIInChI=1S/C28H26N2O6/c1-17-12-20(13-18(2)26(17)33)27(34)29-22-14-24(31)21-10-6-7-11-23(21)30(28(22)35)15-25(32)36-16-19-8-4-3-5-9-19/h3-13,22,33H,14-16H2,1-2H3,(H,29,34)
InChIKeyFVUWSPQOXFIIDV-UHFFFAOYSA-N
XLogP3.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate (CID 18317224) is benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate is Cc1cc(C(=O)NC2CC(=O)c3ccccc3N(CC(=O)OCc3ccccc3)C2=O)cc(C)c1O.
What is the InChIKey of benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
The InChIKey is FVUWSPQOXFIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-17-12-20(13-18(2)26(17)33)27(34)29-22-14-24(31)21-10-6-7-11-23(21)30(28(22)35)15-25(32)36-16-19-8-4-3-5-9-19/h3-13,22,33H,14-16H2,1-2H3,(H,29,34).
What are the key properties of benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate?
benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate has a molecular weight of 486.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 18317224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).