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

C20H30BrNOS — CID 42628575

IUPAC(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one
SMILESC[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C20H30BrNOS/c1-15(14-24-18-8-6-17(21)7-9-18)13-22-12-11-16(20(2,3)4)5-10-19(22)23/h6-9,15-16H,5,10-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyAOFRIOYDYYZLPJ-HZPDHXFCSA-N
MW412.44 g/mol
LogP5.85
Rot. Bonds5

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

(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one (PubChem CID 42628575) has the molecular formula C20H30BrNOS and a molecular weight of 412.44 g/mol. Its IUPAC name is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one
PubChem CID42628575
Molecular FormulaC20H30BrNOS
Molecular Weight412.44 g/mol
Exact Mass411.12
IUPAC Name(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one
SMILESC[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C20H30BrNOS/c1-15(14-24-18-8-6-17(21)7-9-18)13-22-12-11-16(20(2,3)4)5-10-19(22)23/h6-9,15-16H,5,10-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyAOFRIOYDYYZLPJ-HZPDHXFCSA-N
XLogP5.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one?
The IUPAC name of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one (CID 42628575) is (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one?
The canonical SMILES for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one is C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](C(C)(C)C)CCC1=O.
What is the InChIKey of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one?
The InChIKey is AOFRIOYDYYZLPJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H30BrNOS/c1-15(14-24-18-8-6-17(21)7-9-18)13-22-12-11-16(20(2,3)4)5-10-19(22)23/h6-9,15-16H,5,10-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one?
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one has a molecular weight of 412.44 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 42628575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).