2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide

C20H25N3O6 — CID 59902603

IUPAC2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide
SMILESCN[C@H]1CN(C(=O)CO)c2ccccc2C(CC(=O)N[C@H]2CC(=O)OC2C)C1=O
InChIInChI=1S/C20H25N3O6/c1-11-14(8-19(27)29-11)22-17(25)7-13-12-5-3-4-6-16(12)23(18(26)10-24)9-15(21-2)20(13)28/h3-6,11,13-15,21,24H,7-10H2,1-2H3,(H,22,25)/t11?,13?,14-,15-/m0/s1
InChIKeyCHHAWJMVHYXIJH-MOQPVCNJSA-N
MW403.44 g/mol
LogP-0.52
Rot. Bonds5

About 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide

2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide (PubChem CID 59902603) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide
PubChem CID59902603
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide
SMILESCN[C@H]1CN(C(=O)CO)c2ccccc2C(CC(=O)N[C@H]2CC(=O)OC2C)C1=O
InChIInChI=1S/C20H25N3O6/c1-11-14(8-19(27)29-11)22-17(25)7-13-12-5-3-4-6-16(12)23(18(26)10-24)9-15(21-2)20(13)28/h3-6,11,13-15,21,24H,7-10H2,1-2H3,(H,22,25)/t11?,13?,14-,15-/m0/s1
InChIKeyCHHAWJMVHYXIJH-MOQPVCNJSA-N
XLogP-0.52
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide (CID 59902603) is 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide is CN[C@H]1CN(C(=O)CO)c2ccccc2C(CC(=O)N[C@H]2CC(=O)OC2C)C1=O.
What is the InChIKey of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide?
The InChIKey is CHHAWJMVHYXIJH-MOQPVCNJSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-11-14(8-19(27)29-11)22-17(25)7-13-12-5-3-4-6-16(12)23(18(26)10-24)9-15(21-2)20(13)28/h3-6,11,13-15,21,24H,7-10H2,1-2H3,(H,22,25)/t11?,13?,14-,15-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide?
2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide has a molecular weight of 403.44 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]-N-[(3S)-2-methyl-5-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 59902603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).