(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

C28H34F2N2O7 — CID 67327925

IUPAC(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C28H34F2N2O7/c1-28(2,3)10-9-21(33)23(34)24(35)25(38-4)26(36)31-19-15-39-22-8-6-5-7-20(22)32(27(19)37)14-16-11-17(29)13-18(30)12-16/h5-13,19,21,23-25,33-35H,14-15H2,1-4H3,(H,31,36)/t19-,21+,23-,24+,25+/m0/s1
InChIKeySMCOMUDMDQEUFX-IFRSFYTMSA-N
MW548.58 g/mol
LogP2.08
Rot. Bonds9

About (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (PubChem CID 67327925) has the molecular formula C28H34F2N2O7 and a molecular weight of 548.58 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
PubChem CID67327925
Molecular FormulaC28H34F2N2O7
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C28H34F2N2O7/c1-28(2,3)10-9-21(33)23(34)24(35)25(38-4)26(36)31-19-15-39-22-8-6-5-7-20(22)32(27(19)37)14-16-11-17(29)13-18(30)12-16/h5-13,19,21,23-25,33-35H,14-15H2,1-4H3,(H,31,36)/t19-,21+,23-,24+,25+/m0/s1
InChIKeySMCOMUDMDQEUFX-IFRSFYTMSA-N
XLogP2.08
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (CID 67327925) is (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is CO[C@@H](C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The InChIKey is SMCOMUDMDQEUFX-IFRSFYTMSA-N. The full InChI is InChI=1S/C28H34F2N2O7/c1-28(2,3)10-9-21(33)23(34)24(35)25(38-4)26(36)31-19-15-39-22-8-6-5-7-20(22)32(27(19)37)14-16-11-17(29)13-18(30)12-16/h5-13,19,21,23-25,33-35H,14-15H2,1-4H3,(H,31,36)/t19-,21+,23-,24+,25+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
(2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide has a molecular weight of 548.58 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-N-[(3S)-5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is sourced from PubChem (CID 67327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).