2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide

C26H23F2N3O4 — CID 10205993

IUPAC2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
SMILESCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)
InChIKeyULSSJYNJIZWPSB-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.00
Rot. Bonds5

About 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide

2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide (PubChem CID 10205993) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
PubChem CID10205993
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
SMILESCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)
InChIKeyULSSJYNJIZWPSB-UHFFFAOYSA-N
XLogP3.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
Unii-PX8XQ3H3RV
CID 57327010
(S)-2-((3S,5R)-1-Carboxymethyl-5-hydroxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenyl-butyric acid
CID 10024654
N-[5-(2-Fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-2-hydroxy-2-phenyl-acetamide
CID 44360121
N-(2-hydroxy-1-phenylethyl)-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 44433899
LY-411575 (isomer 3)
CID 78357871
N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 44360216
N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-hydroxy-2-phenylacetamide
CID 14208206
trifluoro{p-[(R)-1-hydroxy-2-(N-2,3-xylylcarbamoylcarbonylamino)ethyl]phenyl}methane
CID 95379300
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 134946442
(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxy-acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 86573444
N-(4-(dimethylamino)benzyl)-2,2-bis(4-fluorophenyl)-2-hydroxyacetamide
CID 1912052

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide (CID 10205993) is 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide is CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The InChIKey is ULSSJYNJIZWPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide has a molecular weight of 479.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide is sourced from PubChem (CID 10205993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).