[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate

C27H36ClNO2 — CID 13050700

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C27H36ClNO2/c1-3-4-5-6-7-8-12-15-27(30)31-26-19-23-22(18-25(26)28)16-17-29(2)20-24(23)21-13-10-9-11-14-21/h9-11,13-14,18-19,24H,3-8,12,15-17,20H2,1-2H3/t24-/m0/s1
InChIKeyLCXDZPYWENMSOC-DEOSSOPVSA-N
MW442.04 g/mol
LogP7.01
Rot. Bonds10

About [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate (PubChem CID 13050700) has the molecular formula C27H36ClNO2 and a molecular weight of 442.04 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
PubChem CID13050700
Molecular FormulaC27H36ClNO2
Molecular Weight442.04 g/mol
Exact Mass441.24
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C27H36ClNO2/c1-3-4-5-6-7-8-12-15-27(30)31-26-19-23-22(18-25(26)28)16-17-29(2)20-24(23)21-13-10-9-11-14-21/h9-11,13-14,18-19,24H,3-8,12,15-17,20H2,1-2H3/t24-/m0/s1
InChIKeyLCXDZPYWENMSOC-DEOSSOPVSA-N
XLogP7.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.04
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 118151261
8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 118151262
(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169446292
7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride
CID 88670462
[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
CID 22406761
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) N-ethylcarbamate
CID 70617943
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 6604885

Frequently Asked Questions

What is the IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate (CID 13050700) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate is CCCCCCCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1.
What is the InChIKey of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate?
The InChIKey is LCXDZPYWENMSOC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36ClNO2/c1-3-4-5-6-7-8-12-15-27(30)31-26-19-23-22(18-25(26)28)16-17-29(2)20-24(23)21-13-10-9-11-14-21/h9-11,13-14,18-19,24H,3-8,12,15-17,20H2,1-2H3/t24-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate has a molecular weight of 442.04 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate is sourced from PubChem (CID 13050700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).