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

C16H22BrNO2S — CID 42628579

IUPAC(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one
SMILESC[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](O)CCC1=O
InChIInChI=1S/C16H22BrNO2S/c1-12(11-21-15-5-2-13(17)3-6-15)10-18-9-8-14(19)4-7-16(18)20/h2-3,5-6,12,14,19H,4,7-11H2,1H3/t12-,14-/m1/s1
InChIKeyFMLGATBXCNUPOU-TZMCWYRMSA-N
MW372.33 g/mol
LogP3.55
Rot. Bonds5

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

(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one (PubChem CID 42628579) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one
PubChem CID42628579
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one
SMILESC[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](O)CCC1=O
InChIInChI=1S/C16H22BrNO2S/c1-12(11-21-15-5-2-13(17)3-6-15)10-18-9-8-14(19)4-7-16(18)20/h2-3,5-6,12,14,19H,4,7-11H2,1H3/t12-,14-/m1/s1
InChIKeyFMLGATBXCNUPOU-TZMCWYRMSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one?
The IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one (CID 42628579) is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one.
What is the SMILES notation for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one?
The canonical SMILES for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one is C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](O)CCC1=O.
What is the InChIKey of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one?
The InChIKey is FMLGATBXCNUPOU-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-12(11-21-15-5-2-13(17)3-6-15)10-18-9-8-14(19)4-7-16(18)20/h2-3,5-6,12,14,19H,4,7-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one?
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one has a molecular weight of 372.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-hydroxyazepan-2-one is sourced from PubChem (CID 42628579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).