cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone

C28H43N3O2 — CID 162731128

IUPACcyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone
SMILESCC1(C)CCN(C(=O)C2CCCCC2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C28H43N3O2/c1-28(2)12-15-31(27(32)22-6-4-3-5-7-22)21-23-20-25(8-9-26(23)28)29-13-10-24(11-14-29)30-16-18-33-19-17-30/h8-9,20,22,24H,3-7,10-19,21H2,1-2H3
InChIKeyXNQXHFWYIRNRRF-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.58
Rot. Bonds3

About cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone

cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone (PubChem CID 162731128) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone
PubChem CID162731128
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Namecyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone
SMILESCC1(C)CCN(C(=O)C2CCCCC2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C28H43N3O2/c1-28(2)12-15-31(27(32)22-6-4-3-5-7-22)21-23-20-25(8-9-26(23)28)29-13-10-24(11-14-29)30-16-18-33-19-17-30/h8-9,20,22,24H,3-7,10-19,21H2,1-2H3
InChIKeyXNQXHFWYIRNRRF-UHFFFAOYSA-N
XLogP4.58
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone with MolForge

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Related Compounds

4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731181
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide
CID 162731081
N-cyclopentyl-7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 162731126
4-[1-[2-(1H-imidazol-5-ylsulfonyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]piperidin-4-yl]morpholine
CID 162731098
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731180
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-oxoazanium
CID 142939386
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
4-[1-(4-ethyl-3-methoxyphenyl)piperidin-4-yl]morpholine
CID 135300472
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone?
The IUPAC name of cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone (CID 162731128) is cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone?
The canonical SMILES for cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone is CC1(C)CCN(C(=O)C2CCCCC2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21.
What is the InChIKey of cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone?
The InChIKey is XNQXHFWYIRNRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-28(2)12-15-31(27(32)22-6-4-3-5-7-22)21-23-20-25(8-9-26(23)28)29-13-10-24(11-14-29)30-16-18-33-19-17-30/h8-9,20,22,24H,3-7,10-19,21H2,1-2H3.
What are the key properties of cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone?
cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone has a molecular weight of 453.67 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone is sourced from PubChem (CID 162731128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).