(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

C22H31BrN2O6 — CID 90892128

IUPAC(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@@H]1CCc2cc(Br)ccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H31BrN2O6/c1-22(2,3)10-9-16(26)17(27)18(28)19(31-4)21(30)25-15-7-5-12-11-13(23)6-8-14(12)24-20(15)29/h6,8-11,15-19,26-28H,5,7H2,1-4H3,(H,24,29)(H,25,30)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyWXFYMBWUQKNKJT-UJWQCDCRSA-N
MW499.40 g/mol
LogP1.52
Rot. Bonds7

About (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (PubChem CID 90892128) has the molecular formula C22H31BrN2O6 and a molecular weight of 499.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
PubChem CID90892128
Molecular FormulaC22H31BrN2O6
Molecular Weight499.40 g/mol
Exact Mass498.14
IUPAC Name(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@@H]1CCc2cc(Br)ccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H31BrN2O6/c1-22(2,3)10-9-16(26)17(27)18(28)19(31-4)21(30)25-15-7-5-12-11-13(23)6-8-14(12)24-20(15)29/h6,8-11,15-19,26-28H,5,7H2,1-4H3,(H,24,29)(H,25,30)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyWXFYMBWUQKNKJT-UJWQCDCRSA-N
XLogP1.52
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-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-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (CID 90892128) is (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is CO[C@@H](C(=O)N[C@@H]1CCc2cc(Br)ccc2NC1=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-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The InChIKey is WXFYMBWUQKNKJT-UJWQCDCRSA-N. The full InChI is InChI=1S/C22H31BrN2O6/c1-22(2,3)10-9-16(26)17(27)18(28)19(31-4)21(30)25-15-7-5-12-11-13(23)6-8-14(12)24-20(15)29/h6,8-11,15-19,26-28H,5,7H2,1-4H3,(H,24,29)(H,25,30)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide has a molecular weight of 499.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is sourced from PubChem (CID 90892128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).