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

C28H42N4O4 — CID 123539640

IUPACtert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C28H42N4O4/c1-20-6-7-23-8-9-24(26(33)29-10-11-30-12-14-35-15-13-30)21(2)25(23)19-31(20)16-22-17-32(18-22)27(34)36-28(3,4)5/h7-9,19-20,22H,6,10-18H2,1-5H3,(H,29,33)
InChIKeyFIUHFRMQNFZXHY-UHFFFAOYSA-N
MW498.67 g/mol
LogP1.54
Rot. Bonds6

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

tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 123539640) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
PubChem CID123539640
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Nametert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C28H42N4O4/c1-20-6-7-23-8-9-24(26(33)29-10-11-30-12-14-35-15-13-30)21(2)25(23)19-31(20)16-22-17-32(18-22)27(34)36-28(3,4)5/h7-9,19-20,22H,6,10-18H2,1-5H3,(H,29,33)
InChIKeyFIUHFRMQNFZXHY-UHFFFAOYSA-N
XLogP1.54
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate (CID 123539640) is tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate is Cc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CN(C(=O)OC(C)(C)C)C1)C(C)CC=2.
What is the InChIKey of tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is FIUHFRMQNFZXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-20-6-7-23-8-9-24(26(33)29-10-11-30-12-14-35-15-13-30)21(2)25(23)19-31(20)16-22-17-32(18-22)27(34)36-28(3,4)5/h7-9,19-20,22H,6,10-18H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123539640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).