2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C18H18ClNO3 — CID 97261390

IUPAC2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CC[C@H](O)c2ccccc2C1
InChIInChI=1S/C18H18ClNO3/c19-14-5-7-15(8-6-14)23-12-18(22)20-10-9-17(21)16-4-2-1-3-13(16)11-20/h1-8,17,21H,9-12H2/t17-/m0/s1
InChIKeyLQVCMCAZZGXFNL-KRWDZBQOSA-N
MW331.80 g/mol
LogP3.18
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 97261390) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID97261390
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CC[C@H](O)c2ccccc2C1
InChIInChI=1S/C18H18ClNO3/c19-14-5-7-15(8-6-14)23-12-18(22)20-10-9-17(21)16-4-2-1-3-13(16)11-20/h1-8,17,21H,9-12H2/t17-/m0/s1
InChIKeyLQVCMCAZZGXFNL-KRWDZBQOSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 75449991
2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082526
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
4-[2-(4-chlorophenoxy)acetyl]-1-phenylpiperazin-2-one
CID 70710000
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 97261390) is 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CC[C@H](O)c2ccccc2C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is LQVCMCAZZGXFNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-14-5-7-15(8-6-14)23-12-18(22)20-10-9-17(21)16-4-2-1-3-13(16)11-20/h1-8,17,21H,9-12H2/t17-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 331.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 97261390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).