(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

C21H23N5O3 — CID 158515618

IUPAC(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
SMILES[C-]#[N+]CC1CC(=O)N(c2cn3c(n2)-c2ccc(C[C@@H](C)C(N)=O)cc2OCC3)C1
InChIInChI=1S/C21H23N5O3/c1-13(20(22)28)7-14-3-4-16-17(8-14)29-6-5-25-12-18(24-21(16)25)26-11-15(10-23-2)9-19(26)27/h3-4,8,12-13,15H,5-7,9-11H2,1H3,(H2,22,28)/t13-,15?/m1/s1
InChIKeyHLOYVCLMLBNITF-AFYYWNPRSA-N
MW393.45 g/mol
LogP1.88
Rot. Bonds5

About (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (PubChem CID 158515618) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
PubChem CID158515618
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
SMILES[C-]#[N+]CC1CC(=O)N(c2cn3c(n2)-c2ccc(C[C@@H](C)C(N)=O)cc2OCC3)C1
InChIInChI=1S/C21H23N5O3/c1-13(20(22)28)7-14-3-4-16-17(8-14)29-6-5-25-12-18(24-21(16)25)26-11-15(10-23-2)9-19(26)27/h3-4,8,12-13,15H,5-7,9-11H2,1H3,(H2,22,28)/t13-,15?/m1/s1
InChIKeyHLOYVCLMLBNITF-AFYYWNPRSA-N
XLogP1.88
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159599062
(2R)-3-[2-[(2S)-2-(difluoromethyl)-4-methyl-6-oxopiperazin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159490446
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
(2S)-2-cyclobutyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 152822737
(2S)-2-[[2-(5,5-difluoro-2-oxo-1,3-oxazepan-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174994019
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
(2R)-2-methyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]propanamide
CID 158528317
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2S)-6-amino-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]hexanamide
CID 162740601
(2R)-3-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159094691
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]acetate
CID 58204699

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The IUPAC name of (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (CID 158515618) is (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is [C-]#[N+]CC1CC(=O)N(c2cn3c(n2)-c2ccc(C[C@@H](C)C(N)=O)cc2OCC3)C1.
What is the InChIKey of (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The InChIKey is HLOYVCLMLBNITF-AFYYWNPRSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(20(22)28)7-14-3-4-16-17(8-14)29-6-5-25-12-18(24-21(16)25)26-11-15(10-23-2)9-19(26)27/h3-4,8,12-13,15H,5-7,9-11H2,1H3,(H2,22,28)/t13-,15?/m1/s1.
What are the key properties of (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide has a molecular weight of 393.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is sourced from PubChem (CID 158515618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).