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

C36H50N4O5 — CID 158547190

IUPAC1'-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
SMILESC.CC(=O)N1CCC2(C=CC(=O)c3ccccc3N2)CC1.CC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.CC(C)O
InChIInChI=1S/C16H20N2O2.C16H18N2O2.C3H8O.CH4/c2*1-12(19)18-10-8-16(9-11-18)7-6-15(20)13-4-2-3-5-14(13)17-16;1-3(2)4;/h2-5,17H,6-11H2,1H3;2-7,17H,8-11H2,1H3;3-4H,1-2H3;1H4
InChIKeyHPGOXQTVNCJLKQ-UHFFFAOYSA-N
MW618.82 g/mol
LogP5.71
Rot. Bonds

About 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

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 (PubChem CID 158547190) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-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
PubChem CID158547190
Molecular FormulaC36H50N4O5
Molecular Weight618.82 g/mol
Exact Mass618.38
IUPAC Name1'-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
SMILESC.CC(=O)N1CCC2(C=CC(=O)c3ccccc3N2)CC1.CC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.CC(C)O
InChIInChI=1S/C16H20N2O2.C16H18N2O2.C3H8O.CH4/c2*1-12(19)18-10-8-16(9-11-18)7-6-15(20)13-4-2-3-5-14(13)17-16;1-3(2)4;/h2-5,17H,6-11H2,1H3;2-7,17H,8-11H2,1H3;3-4H,1-2H3;1H4
InChIKeyHPGOXQTVNCJLKQ-UHFFFAOYSA-N
XLogP5.71
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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'-[(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-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
2,3-dihydro-1H-quinolin-4-one;2-hydroxypropanoic acid
CID 175847816
9-acetyl-4-phenyl-1,9-diazaspiro[5.5]undec-4-en-2-one
CID 164682381
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
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212312
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
CID 110212320
1'-methyl-4-methylidenespiro[1,3-dihydroquinoline-2,4'-piperidine]
CID 142044677
1'-[(2S)-2-hydroxy-3-methylbutanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 96578484
CID 95792521
CID 95792521
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)N1CCC2(C=CC(=O)c3ccccc3N2)CC1.CC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.CC(C)O.
What is the InChIKey of 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?
The InChIKey is HPGOXQTVNCJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C16H18N2O2.C3H8O.CH4/c2*1-12(19)18-10-8-16(9-11-18)7-6-15(20)13-4-2-3-5-14(13)17-16;1-3(2)4;/h2-5,17H,6-11H2,1H3;2-7,17H,8-11H2,1H3;3-4H,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 618.82 g/mol, XLogP of 5.71, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158547190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).