(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone

C27H36ClN3O2 — CID 123964866

IUPAC(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone
SMILESC=C1/C=C(/C)CCC(C)/C(N2CCC(C(=O)N3CCCC(C)(O)c4cc(Cl)ccc43)CC2)=N\1
InChIInChI=1S/C27H36ClN3O2/c1-18-6-7-19(2)25(29-20(3)16-18)30-14-10-21(11-15-30)26(32)31-13-5-12-27(4,33)23-17-22(28)8-9-24(23)31/h8-9,16-17,19,21,33H,3,5-7,10-15H2,1-2,4H3/b18-16-,29-25+
InChIKeyYBCDLHDHKPRBRZ-YWOAZHNOSA-N
MW470.06 g/mol
LogP5.67
Rot. Bonds1

About (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone

(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone (PubChem CID 123964866) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone
PubChem CID123964866
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone
SMILESC=C1/C=C(/C)CCC(C)/C(N2CCC(C(=O)N3CCCC(C)(O)c4cc(Cl)ccc43)CC2)=N\1
InChIInChI=1S/C27H36ClN3O2/c1-18-6-7-19(2)25(29-20(3)16-18)30-14-10-21(11-15-30)26(32)31-13-5-12-27(4,33)23-17-22(28)8-9-24(23)31/h8-9,16-17,19,21,33H,3,5-7,10-15H2,1-2,4H3/b18-16-,29-25+
InChIKeyYBCDLHDHKPRBRZ-YWOAZHNOSA-N
XLogP5.67
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90349853
(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclopropane]-1-yl)-(1-pyridin-2-ylpiperidin-4-yl)methanone
CID 90349868
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90350079
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 118602693
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-cyclopentylmethanone
CID 110636327
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 90350126
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone
CID 144685980
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-cyclohexylmethanone
CID 110636324
(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone
CID 66619027
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methanone
CID 90350176
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 38982023

Frequently Asked Questions

What is the IUPAC name of (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone (CID 123964866) is (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone is C=C1/C=C(/C)CCC(C)/C(N2CCC(C(=O)N3CCCC(C)(O)c4cc(Cl)ccc43)CC2)=N\1.
What is the InChIKey of (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone?
The InChIKey is YBCDLHDHKPRBRZ-YWOAZHNOSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-18-6-7-19(2)25(29-20(3)16-18)30-14-10-21(11-15-30)26(32)31-13-5-12-27(4,33)23-17-22(28)8-9-24(23)31/h8-9,16-17,19,21,33H,3,5-7,10-15H2,1-2,4H3/b18-16-,29-25+.
What are the key properties of (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone?
(7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone has a molecular weight of 470.06 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-hydroxy-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(6Z)-3,6-dimethyl-8-methylidene-4,5-dihydro-3H-azocin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 123964866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).