tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate

C25H37N3O4 — CID 123285432

IUPACtert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C25H37N3O4/c1-17-7-8-20-9-10-21(23(29)26-11-12-31-6)18(2)22(20)16-27(17)13-19-14-28(15-19)24(30)32-25(3,4)5/h8-10,16-17,19H,7,11-15H2,1-6H3,(H,26,29)
InChIKeyXFVCIUFLYJFHIB-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 123285432) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
PubChem CID123285432
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C25H37N3O4/c1-17-7-8-20-9-10-21(23(29)26-11-12-31-6)18(2)22(20)16-27(17)13-19-14-28(15-19)24(30)32-25(3,4)5/h8-10,16-17,19H,7,11-15H2,1-6H3,(H,26,29)
InChIKeyXFVCIUFLYJFHIB-UHFFFAOYSA-N
XLogP1.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate (CID 123285432) is tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2.
What is the InChIKey of tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is XFVCIUFLYJFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-17-7-8-20-9-10-21(23(29)26-11-12-31-6)18(2)22(20)16-27(17)13-19-14-28(15-19)24(30)32-25(3,4)5/h8-10,16-17,19H,7,11-15H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,9-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123285432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).