(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide

C21H23F2N3O3 — CID 70085959

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide
SMILESCC(C)Cc1ncccc(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C21H23F2N3O3/c1-12(2)7-18-20(28)17(5-4-6-24-18)26-21(29)13(3)25-19(27)10-14-8-15(22)11-16(23)9-14/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,25,27)(H,26,28,29)/t13-/m0/s1
InChIKeyOCDDNDVORNHTLQ-ZDUSSCGKSA-N
MW403.43 g/mol
LogP2.60
Rot. Bonds7

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide (PubChem CID 70085959) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide
PubChem CID70085959
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide
SMILESCC(C)Cc1ncccc(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C21H23F2N3O3/c1-12(2)7-18-20(28)17(5-4-6-24-18)26-21(29)13(3)25-19(27)10-14-8-15(22)11-16(23)9-14/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,25,27)(H,26,28,29)/t13-/m0/s1
InChIKeyOCDDNDVORNHTLQ-ZDUSSCGKSA-N
XLogP2.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide (CID 70085959) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide is CC(C)Cc1ncccc(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)c1=O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide?
The InChIKey is OCDDNDVORNHTLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-12(2)7-18-20(28)17(5-4-6-24-18)26-21(29)13(3)25-19(27)10-14-8-15(22)11-16(23)9-14/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,25,27)(H,26,28,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide has a molecular weight of 403.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide is sourced from PubChem (CID 70085959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).