tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C30H40ClN3O3 — CID 67337338

IUPACtert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CNc3ccc(C(=O)NC4CCCCCC4)cc3)c2CC1
InChIInChI=1S/C30H40ClN3O3/c1-30(2,3)37-29(36)34-18-16-21-12-15-27(31)26(25(21)17-19-34)20-32-23-13-10-22(11-14-23)28(35)33-24-8-6-4-5-7-9-24/h10-15,24,32H,4-9,16-20H2,1-3H3,(H,33,35)
InChIKeyDNRYSWYCJYIGLL-UHFFFAOYSA-N
MW526.12 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 67337338) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID67337338
Molecular FormulaC30H40ClN3O3
Molecular Weight526.12 g/mol
Exact Mass525.28
IUPAC Nametert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CNc3ccc(C(=O)NC4CCCCCC4)cc3)c2CC1
InChIInChI=1S/C30H40ClN3O3/c1-30(2,3)37-29(36)34-18-16-21-12-15-27(31)26(25(21)17-19-34)20-32-23-13-10-22(11-14-23)28(35)33-24-8-6-4-5-7-9-24/h10-15,24,32H,4-9,16-20H2,1-3H3,(H,33,35)
InChIKeyDNRYSWYCJYIGLL-UHFFFAOYSA-N
XLogP6.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706741
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 71197020
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
N-cyclooctyl-4-(propylamino)benzamide
CID 62172072
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
4-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-cyclohexylbenzamide
CID 54816004
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 67337338) is tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CNc3ccc(C(=O)NC4CCCCCC4)cc3)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is DNRYSWYCJYIGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O3/c1-30(2,3)37-29(36)34-18-16-21-12-15-27(31)26(25(21)17-19-34)20-32-23-13-10-22(11-14-23)28(35)33-24-8-6-4-5-7-9-24/h10-15,24,32H,4-9,16-20H2,1-3H3,(H,33,35).
What are the key properties of tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 526.12 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 67337338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).