1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one

C40H63BrN4O2S — CID 157368150

IUPAC1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
SMILESCC(C)CCBr.CC(C)CCN1CCC2(CCC(=O)c3ccccc3N2)CC1.CCS.O=C1CCC2(CCNCC2)Nc2ccccc21
InChIInChI=1S/C19H28N2O.C14H18N2O.C5H11Br.C2H6S/c1-15(2)8-12-21-13-10-19(11-14-21)9-7-18(22)16-5-3-4-6-17(16)20-19;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13;1-5(2)3-4-6;1-2-3/h3-6,15,20H,7-14H2,1-2H3;1-4,15-16H,5-10H2;5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyBJKXKTKIIVZREV-UHFFFAOYSA-N
MW743.94 g/mol
LogP9.52
Rot. Bonds5

About 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one

1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one (PubChem CID 157368150) has the molecular formula C40H63BrN4O2S and a molecular weight of 743.94 g/mol. Its IUPAC name is 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
PubChem CID157368150
Molecular FormulaC40H63BrN4O2S
Molecular Weight743.94 g/mol
Exact Mass742.39
IUPAC Name1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
SMILESCC(C)CCBr.CC(C)CCN1CCC2(CCC(=O)c3ccccc3N2)CC1.CCS.O=C1CCC2(CCNCC2)Nc2ccccc21
InChIInChI=1S/C19H28N2O.C14H18N2O.C5H11Br.C2H6S/c1-15(2)8-12-21-13-10-19(11-14-21)9-7-18(22)16-5-3-4-6-17(16)20-19;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13;1-5(2)3-4-6;1-2-3/h3-6,15,20H,7-14H2,1-2H3;1-4,15-16H,5-10H2;5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyBJKXKTKIIVZREV-UHFFFAOYSA-N
XLogP9.52
TPSA73.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
CID 160993855
1'-acetylspiro[1H-1-benzazepine-2,4'-piperidine]-5-one;1'-acetylspiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;methane;propan-2-ol
CID 158547190
dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride
CID 160923724
1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;bis(1'-[(4-fluorophenyl)methyl]spiro[1,3,4,5-tetrahydro-1-benzazepine-2,4'-piperidine]-5-ol);(5S)-1'-[(4-fluorophenyl)methyl]spiro[1,3,4,5-tetrahydro-1-benzazepine-2,4'-piperidine]-5-ol;methane
CID 157218923
1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;bis(1'-[(4-fluorophenyl)methyl]spiro[1,3,4,5-tetrahydro-1-benzazepine-2,4'-piperidine]-5-amine);(5R)-1'-[(4-fluorophenyl)methyl]spiro[1,3,4,5-tetrahydro-1-benzazepine-2,4'-piperidine]-5-amine
CID 162177068
4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016098
2-(3-methylbutyl)-2,8-diazaspiro[4.5]decane
CID 82470794
3-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849667
1'-(3-methylbutyl)spiro[1H-indole-3,3'-azetidine]-2-one
CID 134791223
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830
1-(1-phenylpropyl)spiro[3,4-dihydro-1-benzazepine-2,4'-piperidine]-5-one
CID 70076730
1'-methyl-4-methylidenespiro[1,3-dihydroquinoline-2,4'-piperidine]
CID 142044677

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one (CID 157368150) is 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one is CC(C)CCBr.CC(C)CCN1CCC2(CCC(=O)c3ccccc3N2)CC1.CCS.O=C1CCC2(CCNCC2)Nc2ccccc21.
What is the InChIKey of 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The InChIKey is BJKXKTKIIVZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.C14H18N2O.C5H11Br.C2H6S/c1-15(2)8-12-21-13-10-19(11-14-21)9-7-18(22)16-5-3-4-6-17(16)20-19;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13;1-5(2)3-4-6;1-2-3/h3-6,15,20H,7-14H2,1-2H3;1-4,15-16H,5-10H2;5H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one has a molecular weight of 743.94 g/mol, XLogP of 9.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 157368150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).