(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane

C27H36ClFN2O — CID 70875341

IUPAC(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane
SMILESCC1(C)CN(CCN2CCCO[C@@H](Cc3ccc(F)cc3)C2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClFN2O/c1-27(2)20-31(14-12-26(27)22-6-8-23(28)9-7-22)16-15-30-13-3-17-32-25(19-30)18-21-4-10-24(29)11-5-21/h4-11,25-26H,3,12-20H2,1-2H3/t25-,26?/m0/s1
InChIKeyOAOCDIDDPPHWDC-PMCHYTPCSA-N
MW459.05 g/mol
LogP5.63
Rot. Bonds6

About (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane

(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane (PubChem CID 70875341) has the molecular formula C27H36ClFN2O and a molecular weight of 459.05 g/mol. Its IUPAC name is (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane
PubChem CID70875341
Molecular FormulaC27H36ClFN2O
Molecular Weight459.05 g/mol
Exact Mass458.25
IUPAC Name(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane
SMILESCC1(C)CN(CCN2CCCO[C@@H](Cc3ccc(F)cc3)C2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClFN2O/c1-27(2)20-31(14-12-26(27)22-6-8-23(28)9-7-22)16-15-30-13-3-17-32-25(19-30)18-21-4-10-24(29)11-5-21/h4-11,25-26H,3,12-20H2,1-2H3/t25-,26?/m0/s1
InChIKeyOAOCDIDDPPHWDC-PMCHYTPCSA-N
XLogP5.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.05
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane?
The IUPAC name of (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane (CID 70875341) is (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane.
What is the SMILES notation for (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane?
The canonical SMILES for (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane is CC1(C)CN(CCN2CCCO[C@@H](Cc3ccc(F)cc3)C2)CCC1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane?
The InChIKey is OAOCDIDDPPHWDC-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H36ClFN2O/c1-27(2)20-31(14-12-26(27)22-6-8-23(28)9-7-22)16-15-30-13-3-17-32-25(19-30)18-21-4-10-24(29)11-5-21/h4-11,25-26H,3,12-20H2,1-2H3/t25-,26?/m0/s1.
What are the key properties of (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane?
(2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane has a molecular weight of 459.05 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]ethyl]-2-[(4-fluorophenyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 70875341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).