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

C23H23BrClFN4O3 — CID 59469157

IUPAC[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12
InChIInChI=1S/C23H23BrClFN4O3/c1-12-14-9-15(22(31)30-10-23(32,11-30)18-4-2-3-7-27-18)20(19(26)21(14)33-29-12)28-17-6-5-13(24)8-16(17)25/h5-6,8-9,18,27-28,32H,2-4,7,10-11H2,1H3/t18-/m0/s1
InChIKeyNVLBBWYWPDYKQA-SFHVURJKSA-N
MW537.82 g/mol
LogP4.76
Rot. Bonds4

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

[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 59469157) has the molecular formula C23H23BrClFN4O3 and a molecular weight of 537.82 g/mol. Its IUPAC name is [6-(4-bromo-2-chloroanilino)-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-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID59469157
Molecular FormulaC23H23BrClFN4O3
Molecular Weight537.82 g/mol
Exact Mass536.06
IUPAC Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12
InChIInChI=1S/C23H23BrClFN4O3/c1-12-14-9-15(22(31)30-10-23(32,11-30)18-4-2-3-7-27-18)20(19(26)21(14)33-29-12)28-17-6-5-13(24)8-16(17)25/h5-6,8-9,18,27-28,32H,2-4,7,10-11H2,1H3/t18-/m0/s1
InChIKeyNVLBBWYWPDYKQA-SFHVURJKSA-N
XLogP4.76
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.82
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methylbenzo[d]isoxazole-5-carboxylic acid cyclopropylmethoxyamide
CID 11511107
N-[6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methylbenzo[d]isoxazole-5-carbonyl]-methanesulfonamide
CID 11525808
6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methylbenzo[d]isoxazole-5-carboxylic acid
CID 11567514
3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide
CID 11612308
6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methylbenzo[d]isoxazole-5-carboxylic acid (2-hydroxyethoxy)-amide
CID 11691110
[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
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-2,1-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 68807922
6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-benzo[d]isoxazole-5-carboxylic acid methyl ester
CID 68861099
[6-(4-Bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 72294399
6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-benzo[d]isoxazole-5-carboxylic acid (2-vinyloxyethoxy)-amide
CID 86596775
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide
CID 89353126
6-[2-chloro-4-(methylidene-lambda3-bromanyl)anilino]-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide
CID 143414661

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromo-2-chloroanilino)-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-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 59469157) is [6-(4-bromo-2-chloroanilino)-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-chloroanilino)-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-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is Cc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc12.
What is the InChIKey of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is NVLBBWYWPDYKQA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23BrClFN4O3/c1-12-14-9-15(22(31)30-10-23(32,11-30)18-4-2-3-7-27-18)20(19(26)21(14)33-29-12)28-17-6-5-13(24)8-16(17)25/h5-6,8-9,18,27-28,32H,2-4,7,10-11H2,1H3/t18-/m0/s1.
What are the key properties of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
[6-(4-bromo-2-chloroanilino)-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 537.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromo-2-chloroanilino)-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 59469157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).