(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one

C21H24BrNO2S — CID 42628580

IUPAC(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one
SMILESO=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H24BrNO2S/c22-17-6-9-19(10-7-17)26-20(16-4-2-1-3-5-16)13-15-23-14-12-18(24)8-11-21(23)25/h1-7,9-10,18,20,24H,8,11-15H2/t18-,20+/m1/s1
InChIKeyXGTUMJHGLGVSEV-QUCCMNQESA-N
MW434.40 g/mol
LogP5.05
Rot. Bonds6

About (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one

(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one (PubChem CID 42628580) has the molecular formula C21H24BrNO2S and a molecular weight of 434.40 g/mol. Its IUPAC name is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one
PubChem CID42628580
Molecular FormulaC21H24BrNO2S
Molecular Weight434.40 g/mol
Exact Mass433.07
IUPAC Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one
SMILESO=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H24BrNO2S/c22-17-6-9-19(10-7-17)26-20(16-4-2-1-3-5-16)13-15-23-14-12-18(24)8-11-21(23)25/h1-7,9-10,18,20,24H,8,11-15H2/t18-,20+/m1/s1
InChIKeyXGTUMJHGLGVSEV-QUCCMNQESA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one?
The IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one (CID 42628580) is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one.
What is the SMILES notation for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one?
The canonical SMILES for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one is O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one?
The InChIKey is XGTUMJHGLGVSEV-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24BrNO2S/c22-17-6-9-19(10-7-17)26-20(16-4-2-1-3-5-16)13-15-23-14-12-18(24)8-11-21(23)25/h1-7,9-10,18,20,24H,8,11-15H2/t18-,20+/m1/s1.
What are the key properties of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one?
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one has a molecular weight of 434.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one is sourced from PubChem (CID 42628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).