(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide

C21H20F2N4O3 — CID 101248495

IUPAC(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=Cc2ccccc2N(C)C1=O
InChIInChI=1S/C21H20F2N4O3/c1-12(25-18(28)9-13-7-15(22)10-16(23)8-13)20(29)26-19-21(30)27(2)17-6-4-3-5-14(17)11-24-19/h3-8,10-12,19H,9H2,1-2H3,(H,25,28)(H,26,29)/t12-,19?/m1/s1
InChIKeyQQEFWLSSNMGECV-ISGGMURCSA-N
MW414.41 g/mol
LogP1.55
Rot. Bonds5

About (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide

(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 101248495) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID101248495
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=Cc2ccccc2N(C)C1=O
InChIInChI=1S/C21H20F2N4O3/c1-12(25-18(28)9-13-7-15(22)10-16(23)8-13)20(29)26-19-21(30)27(2)17-6-4-3-5-14(17)11-24-19/h3-8,10-12,19H,9H2,1-2H3,(H,25,28)(H,26,29)/t12-,19?/m1/s1
InChIKeyQQEFWLSSNMGECV-ISGGMURCSA-N
XLogP1.55
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
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-[(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-[(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
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
(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
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 22984138
(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
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
CID 10411032
(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-(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-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69212964

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide (CID 101248495) is (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=Cc2ccccc2N(C)C1=O.
What is the InChIKey of (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is QQEFWLSSNMGECV-ISGGMURCSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-12(25-18(28)9-13-7-15(22)10-16(23)8-13)20(29)26-19-21(30)27(2)17-6-4-3-5-14(17)11-24-19/h3-8,10-12,19H,9H2,1-2H3,(H,25,28)(H,26,29)/t12-,19?/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide?
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 414.41 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 (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 101248495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).