(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide

C31H29F6N3O4 — CID 58972516

IUPAC(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
SMILESC[C@@](F)(C(=O)NCCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29F6N3O4/c1-29(32,27(42)38-16-15-30(33,34)31(35,36)37)28(43)39-25-23-13-6-5-11-21(23)22-12-7-8-14-24(22)40(26(25)41)17-18-44-19-20-9-3-2-4-10-20/h2-14,25H,15-19H2,1H3,(H,38,42)(H,39,43)/t25-,29+/m0/s1
InChIKeyHDLHWNAHLMKSAY-ABYGYWHVSA-N
MW621.58 g/mol
LogP5.51
Rot. Bonds11

About (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide

(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide (PubChem CID 58972516) has the molecular formula C31H29F6N3O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide.

Molecular Properties

Compound Name(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
PubChem CID58972516
Molecular FormulaC31H29F6N3O4
Molecular Weight621.58 g/mol
Exact Mass621.21
IUPAC Name(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
SMILESC[C@@](F)(C(=O)NCCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29F6N3O4/c1-29(32,27(42)38-16-15-30(33,34)31(35,36)37)28(43)39-25-23-13-6-5-11-21(23)22-12-7-8-14-24(22)40(26(25)41)17-18-44-19-20-9-3-2-4-10-20/h2-14,25H,15-19H2,1H3,(H,38,42)(H,39,43)/t25-,29+/m0/s1
InChIKeyHDLHWNAHLMKSAY-ABYGYWHVSA-N
XLogP5.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide?
The IUPAC name of (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide (CID 58972516) is (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide.
What is the SMILES notation for (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide?
The canonical SMILES for (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide is C[C@@](F)(C(=O)NCCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide?
The InChIKey is HDLHWNAHLMKSAY-ABYGYWHVSA-N. The full InChI is InChI=1S/C31H29F6N3O4/c1-29(32,27(42)38-16-15-30(33,34)31(35,36)37)28(43)39-25-23-13-6-5-11-21(23)22-12-7-8-14-24(22)40(26(25)41)17-18-44-19-20-9-3-2-4-10-20/h2-14,25H,15-19H2,1H3,(H,38,42)(H,39,43)/t25-,29+/m0/s1.
What are the key properties of (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide?
(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide has a molecular weight of 621.58 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide is sourced from PubChem (CID 58972516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).