[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

C24H24BrClFN3O3 — CID 58222339

IUPAC[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCc1noc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12
InChIInChI=1S/C24H24BrClFN3O3/c1-13-16-10-18(23(31)30-11-24(32,12-30)20-4-2-3-7-28-20)17(21(27)22(16)33-29-13)8-14-5-6-15(25)9-19(14)26/h5-6,9-10,20,28,32H,2-4,7-8,11-12H2,1H3/t20-/m0/s1
InChIKeyCJIJTVVXQNJZQT-FQEVSTJZSA-N
MW536.83 g/mol
LogP4.61
Rot. Bonds4

About [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 58222339) has the molecular formula C24H24BrClFN3O3 and a molecular weight of 536.83 g/mol. Its IUPAC name is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID58222339
Molecular FormulaC24H24BrClFN3O3
Molecular Weight536.83 g/mol
Exact Mass535.07
IUPAC Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCc1noc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12
InChIInChI=1S/C24H24BrClFN3O3/c1-13-16-10-18(23(31)30-11-24(32,12-30)20-4-2-3-7-28-20)17(21(27)22(16)33-29-13)8-14-5-6-15(25)9-19(14)26/h5-6,9-10,20,28,32H,2-4,7-8,11-12H2,1H3/t20-/m0/s1
InChIKeyCJIJTVVXQNJZQT-FQEVSTJZSA-N
XLogP4.61
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 58222339) is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is Cc1noc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12.
What is the InChIKey of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is CJIJTVVXQNJZQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24BrClFN3O3/c1-13-16-10-18(23(31)30-11-24(32,12-30)20-4-2-3-7-28-20)17(21(27)22(16)33-29-13)8-14-5-6-15(25)9-19(14)26/h5-6,9-10,20,28,32H,2-4,7-8,11-12H2,1H3/t20-/m0/s1.
What are the key properties of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 536.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).