2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C27H30F5N3O4 — CID 58972519

IUPAC2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)OCCN1C(=O)[C@@H](NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30F5N3O4/c1-16(2)39-14-13-35-20-12-8-7-10-18(20)17-9-5-6-11-19(17)21(22(35)36)34-24(38)25(3,4)23(37)33-15-26(28,29)27(30,31)32/h5-12,16,21H,13-15H2,1-4H3,(H,33,37)(H,34,38)/t21-/m0/s1
InChIKeyDNGQSTNSBWVBEN-NRFANRHFSA-N
MW555.54 g/mol
LogP4.62
Rot. Bonds9

About 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 58972519) has the molecular formula C27H30F5N3O4 and a molecular weight of 555.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID58972519
Molecular FormulaC27H30F5N3O4
Molecular Weight555.54 g/mol
Exact Mass555.22
IUPAC Name2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)OCCN1C(=O)[C@@H](NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30F5N3O4/c1-16(2)39-14-13-35-20-12-8-7-10-18(20)17-9-5-6-11-19(17)21(22(35)36)34-24(38)25(3,4)23(37)33-15-26(28,29)27(30,31)32/h5-12,16,21H,13-15H2,1-4H3,(H,33,37)(H,34,38)/t21-/m0/s1
InChIKeyDNGQSTNSBWVBEN-NRFANRHFSA-N
XLogP4.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 58972519) is 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(C)OCCN1C(=O)[C@@H](NC(=O)C(C)(C)C(=O)NCC(F)(F)C(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is DNGQSTNSBWVBEN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F5N3O4/c1-16(2)39-14-13-35-20-12-8-7-10-18(20)17-9-5-6-11-19(17)21(22(35)36)34-24(38)25(3,4)23(37)33-15-26(28,29)27(30,31)32/h5-12,16,21H,13-15H2,1-4H3,(H,33,37)(H,34,38)/t21-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 555.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 58972519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).