1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C26H33ClN2O — CID 59635368

IUPAC1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc(Cl)c2[C@H](C)C1
InChIInChI=1S/C26H33ClN2O/c1-18-17-29(20(3)30)14-11-23-15-24(16-25(27)26(18)23)22-8-6-21(7-9-22)10-13-28-12-4-5-19(28)2/h6-9,15-16,18-19H,4-5,10-14,17H2,1-3H3/t18-,19-/m1/s1
InChIKeyGPLJXJRSDPTQKG-RTBURBONSA-N
MW425.02 g/mol
LogP5.54
Rot. Bonds4

About 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 59635368) has the molecular formula C26H33ClN2O and a molecular weight of 425.02 g/mol. Its IUPAC name is 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID59635368
Molecular FormulaC26H33ClN2O
Molecular Weight425.02 g/mol
Exact Mass424.23
IUPAC Name1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc(Cl)c2[C@H](C)C1
InChIInChI=1S/C26H33ClN2O/c1-18-17-29(20(3)30)14-11-23-15-24(16-25(27)26(18)23)22-8-6-21(7-9-22)10-13-28-12-4-5-19(28)2/h6-9,15-16,18-19H,4-5,10-14,17H2,1-3H3/t18-,19-/m1/s1
InChIKeyGPLJXJRSDPTQKG-RTBURBONSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.02
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 59635368) is 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is CC(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc(Cl)c2[C@H](C)C1.
What is the InChIKey of 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is GPLJXJRSDPTQKG-RTBURBONSA-N. The full InChI is InChI=1S/C26H33ClN2O/c1-18-17-29(20(3)30)14-11-23-15-24(16-25(27)26(18)23)22-8-6-21(7-9-22)10-13-28-12-4-5-19(28)2/h6-9,15-16,18-19H,4-5,10-14,17H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 425.02 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 59635368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).