N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide

C21H21F2N3O4 — CID 11625864

IUPACN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C
InChIInChI=1S/C21H21F2N3O4/c1-11(19(27)24-10-13-7-14(22)9-15(23)8-13)20(28)26-18-12(2)30-17-6-4-3-5-16(17)25-21(18)29/h3-9,11-12,18H,10H2,1-2H3,(H,24,27)(H,25,29)(H,26,28)/t11?,12-,18+/m1/s1
InChIKeyYHIJNODAQYZQKK-ZWWFTLBQSA-N
MW417.41 g/mol
LogP2.12
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide

N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide (PubChem CID 11625864) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide
PubChem CID11625864
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C
InChIInChI=1S/C21H21F2N3O4/c1-11(19(27)24-10-13-7-14(22)9-15(23)8-13)20(28)26-18-12(2)30-17-6-4-3-5-16(17)25-21(18)29/h3-9,11-12,18H,10H2,1-2H3,(H,24,27)(H,25,29)(H,26,28)/t11?,12-,18+/m1/s1
InChIKeyYHIJNODAQYZQKK-ZWWFTLBQSA-N
XLogP2.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide (CID 11625864) is N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide is CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide?
The InChIKey is YHIJNODAQYZQKK-ZWWFTLBQSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-11(19(27)24-10-13-7-14(22)9-15(23)8-13)20(28)26-18-12(2)30-17-6-4-3-5-16(17)25-21(18)29/h3-9,11-12,18H,10H2,1-2H3,(H,24,27)(H,25,29)(H,26,28)/t11?,12-,18+/m1/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide?
N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide has a molecular weight of 417.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanediamide is sourced from PubChem (CID 11625864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).