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

C20H22ClNO2 — CID 13050682

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
SMILESCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-3-20(23)24-19-12-16-15(11-18(19)21)9-10-22(2)13-17(16)14-7-5-4-6-8-14/h4-8,11-12,17H,3,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyWSSLFOZXOJFQNL-KRWDZBQOSA-N
MW343.85 g/mol
LogP4.28
Rot. Bonds3

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate (PubChem CID 13050682) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
PubChem CID13050682
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
SMILESCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-3-20(23)24-19-12-16-15(11-18(19)21)9-10-22(2)13-17(16)14-7-5-4-6-8-14/h4-8,11-12,17H,3,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyWSSLFOZXOJFQNL-KRWDZBQOSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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] propanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate (CID 13050682) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate is CCC(=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] propanoate?
The InChIKey is WSSLFOZXOJFQNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-3-20(23)24-19-12-16-15(11-18(19)21)9-10-22(2)13-17(16)14-7-5-4-6-8-14/h4-8,11-12,17H,3,9-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate has a molecular weight of 343.85 g/mol, XLogP of 4.28, 3 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] propanoate is sourced from PubChem (CID 13050682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).