(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine

C20H29F2N3OS — CID 144608153

IUPAC(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine
SMILESCNC1CC(N2CC3CN(SC(C)C)C3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H29F2N3OS/c1-12(2)27-25-9-13-8-24(10-19(13)25)15-7-18(23-3)20(26-11-15)16-6-14(21)4-5-17(16)22/h4-6,12-13,15,18-20,23H,7-11H2,1-3H3/t13?,15?,18?,19?,20-/m1/s1
InChIKeyILLUNSGZUPNXFI-AZWTZASPSA-N
MW397.54 g/mol
LogP3.06
Rot. Bonds5

About (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine (PubChem CID 144608153) has the molecular formula C20H29F2N3OS and a molecular weight of 397.54 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine
PubChem CID144608153
Molecular FormulaC20H29F2N3OS
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine
SMILESCNC1CC(N2CC3CN(SC(C)C)C3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H29F2N3OS/c1-12(2)27-25-9-13-8-24(10-19(13)25)15-7-18(23-3)20(26-11-15)16-6-14(21)4-5-17(16)22/h4-6,12-13,15,18-20,23H,7-11H2,1-3H3/t13?,15?,18?,19?,20-/m1/s1
InChIKeyILLUNSGZUPNXFI-AZWTZASPSA-N
XLogP3.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine?
The IUPAC name of (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine (CID 144608153) is (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine?
The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine is CNC1CC(N2CC3CN(SC(C)C)C3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine?
The InChIKey is ILLUNSGZUPNXFI-AZWTZASPSA-N. The full InChI is InChI=1S/C20H29F2N3OS/c1-12(2)27-25-9-13-8-24(10-19(13)25)15-7-18(23-3)20(26-11-15)16-6-14(21)4-5-17(16)22/h4-6,12-13,15,18-20,23H,7-11H2,1-3H3/t13?,15?,18?,19?,20-/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine?
(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine has a molecular weight of 397.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine is sourced from PubChem (CID 144608153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).