(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide

C24H27BrN2O7 — CID 67328346

IUPAC(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=Cc1ccccc1Br
InChIInChI=1S/C24H27BrN2O7/c1-27-17-9-5-6-10-19(17)34-13-16(24(27)32)26-23(31)22(33-2)21(30)20(29)18(28)12-11-14-7-3-4-8-15(14)25/h3-12,16,18,20-22,28-30H,13H2,1-2H3,(H,26,31)/t16-,18+,20-,21+,22+/m0/s1
InChIKeyBXRNVKUQROIRTJ-ADZZIANESA-N
MW535.39 g/mol
LogP1.10
Rot. Bonds8

About (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide

(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide (PubChem CID 67328346) has the molecular formula C24H27BrN2O7 and a molecular weight of 535.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
PubChem CID67328346
Molecular FormulaC24H27BrN2O7
Molecular Weight535.39 g/mol
Exact Mass534.10
IUPAC Name(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=Cc1ccccc1Br
InChIInChI=1S/C24H27BrN2O7/c1-27-17-9-5-6-10-19(17)34-13-16(24(27)32)26-23(31)22(33-2)21(30)20(29)18(28)12-11-14-7-3-4-8-15(14)25/h3-12,16,18,20-22,28-30H,13H2,1-2H3,(H,26,31)/t16-,18+,20-,21+,22+/m0/s1
InChIKeyBXRNVKUQROIRTJ-ADZZIANESA-N
XLogP1.10
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide (CID 67328346) is (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide is CO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=Cc1ccccc1Br.
What is the InChIKey of (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide?
The InChIKey is BXRNVKUQROIRTJ-ADZZIANESA-N. The full InChI is InChI=1S/C24H27BrN2O7/c1-27-17-9-5-6-10-19(17)34-13-16(24(27)32)26-23(31)22(33-2)21(30)20(29)18(28)12-11-14-7-3-4-8-15(14)25/h3-12,16,18,20-22,28-30H,13H2,1-2H3,(H,26,31)/t16-,18+,20-,21+,22+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide?
(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide has a molecular weight of 535.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide is sourced from PubChem (CID 67328346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).