(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

C21H21F2N3O4 — CID 10295435

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C21H21F2N3O4/c1-12(24-19(27)9-13-7-14(22)10-15(23)8-13)20(28)25-16-11-30-18-6-4-3-5-17(18)26(2)21(16)29/h3-8,10,12,16H,9,11H2,1-2H3,(H,24,27)(H,25,28)/t12-,16-/m0/s1
InChIKeyJJYDTYZWKNTHDN-LRDDRELGSA-N
MW417.41 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 10295435) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
PubChem CID10295435
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C21H21F2N3O4/c1-12(24-19(27)9-13-7-14(22)10-15(23)8-13)20(28)25-16-11-30-18-6-4-3-5-17(18)26(2)21(16)29/h3-8,10,12,16H,9,11H2,1-2H3,(H,24,27)(H,25,28)/t12-,16-/m0/s1
InChIKeyJJYDTYZWKNTHDN-LRDDRELGSA-N
XLogP1.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
CID 101248495
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 142643606
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide
CID 71160147
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
(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)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
CID 10415033
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)propanamide
CID 10293508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The IUPAC name of (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) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The InChIKey is JJYDTYZWKNTHDN-LRDDRELGSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-12(24-19(27)9-13-7-14(22)10-15(23)8-13)20(28)25-16-11-30-18-6-4-3-5-17(18)26(2)21(16)29/h3-8,10,12,16H,9,11H2,1-2H3,(H,24,27)(H,25,28)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 417.41 g/mol, XLogP of 1.55, 5 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-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 10295435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).