N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C24H27F2N3O3 — CID 10225419

IUPACN-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H27F2N3O3/c1-16(27-22(30)13-18-11-19(25)14-20(26)12-18)23(31)28-21-9-5-6-10-29(24(21)32)15-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyOBXLBCVBCGYGIK-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.71
Rot. Bonds7

About N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 10225419) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID10225419
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC NameN-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H27F2N3O3/c1-16(27-22(30)13-18-11-19(25)14-20(26)12-18)23(31)28-21-9-5-6-10-29(24(21)32)15-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyOBXLBCVBCGYGIK-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]propanamide
CID 10223328
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69211158
(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 70089656
N-(1-benzyl-2-oxopiperidin-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 136518534
3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066411
(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 58627730

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 10225419) is N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is OBXLBCVBCGYGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-16(27-22(30)13-18-11-19(25)14-20(26)12-18)23(31)28-21-9-5-6-10-29(24(21)32)15-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 443.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 10225419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).