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

C22H26BrNOS — CID 42628573

IUPAC(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
SMILESC[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(15-13-17)16-14-21(18-5-3-2-4-6-18)26-20-10-8-19(23)9-11-20/h2-6,8-11,17,21H,7,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyBBOAVRGCOHHJAR-UTKZUKDTSA-N
MW432.43 g/mol
LogP6.32
Rot. Bonds6

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

(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one (PubChem CID 42628573) has the molecular formula C22H26BrNOS and a molecular weight of 432.43 g/mol. Its IUPAC name is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
PubChem CID42628573
Molecular FormulaC22H26BrNOS
Molecular Weight432.43 g/mol
Exact Mass431.09
IUPAC Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
SMILESC[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(15-13-17)16-14-21(18-5-3-2-4-6-18)26-20-10-8-19(23)9-11-20/h2-6,8-11,17,21H,7,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyBBOAVRGCOHHJAR-UTKZUKDTSA-N
XLogP6.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one (CID 42628573) is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one.
What is the SMILES notation for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The canonical SMILES for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one is C[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1.
What is the InChIKey of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The InChIKey is BBOAVRGCOHHJAR-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H26BrNOS/c1-17-7-12-22(25)24(15-13-17)16-14-21(18-5-3-2-4-6-18)26-20-10-8-19(23)9-11-20/h2-6,8-11,17,21H,7,12-16H2,1H3/t17-,21+/m1/s1.
What are the key properties of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one has a molecular weight of 432.43 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one is sourced from PubChem (CID 42628573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).