(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide

C18H19F2N3O3 — CID 70088563

IUPAC(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide
SMILESCC1N=CC=CC(NC(=O)[C@H](C)NC(=O)Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C18H19F2N3O3/c1-10-17(25)15(7-4-8-21-10)23-18(26)11(2)22-16(24)9-12-13(19)5-3-6-14(12)20/h3-8,10-11,15H,9H2,1-2H3,(H,22,24)(H,23,26)/t10?,11-,15?/m0/s1
InChIKeyMMGAEYXKYRKUPQ-VTWZXRTESA-N
MW363.36 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide

(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide (PubChem CID 70088563) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide
PubChem CID70088563
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide
SMILESCC1N=CC=CC(NC(=O)[C@H](C)NC(=O)Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C18H19F2N3O3/c1-10-17(25)15(7-4-8-21-10)23-18(26)11(2)22-16(24)9-12-13(19)5-3-6-14(12)20/h3-8,10-11,15H,9H2,1-2H3,(H,22,24)(H,23,26)/t10?,11-,15?/m0/s1
InChIKeyMMGAEYXKYRKUPQ-VTWZXRTESA-N
XLogP1.10
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-ethylpropanamide
CID 8750460
N-but-3-yn-2-yl-2-(2,6-difluorophenyl)acetamide
CID 114390036
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
2-(2,6-difluorophenyl)-N-(1-iodo-3-methylbutan-2-yl)acetamide
CID 107859944
N-[2-(bromomethyl)phenyl]-2-(2,6-difluorophenyl)acetamide
CID 114309787
2-(2,6-difluorophenyl)-N-(3-phenylbutan-2-ylideneamino)acetamide
CID 123493234
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
CID 101248495
N-(1-bromobutan-2-yl)-2-(2,6-difluorophenyl)acetamide
CID 114307818
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]pentanoic acid
CID 107562809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide (CID 70088563) is (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide is CC1N=CC=CC(NC(=O)[C@H](C)NC(=O)Cc2c(F)cccc2F)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide?
The InChIKey is MMGAEYXKYRKUPQ-VTWZXRTESA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-10-17(25)15(7-4-8-21-10)23-18(26)11(2)22-16(24)9-12-13(19)5-3-6-14(12)20/h3-8,10-11,15H,9H2,1-2H3,(H,22,24)(H,23,26)/t10?,11-,15?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide?
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide has a molecular weight of 363.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide is sourced from PubChem (CID 70088563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).