(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

C21H25F2N5O3 — CID 159490446

IUPAC(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
SMILESC[C@H](Cc1ccc2c(c1)OCCn1cc(N3C(=O)CN(C)C[C@H]3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C21H25F2N5O3/c1-12(20(24)30)7-13-3-4-14-16(8-13)31-6-5-27-10-17(25-21(14)27)28-15(19(22)23)9-26(2)11-18(28)29/h3-4,8,10,12,15,19H,5-7,9,11H2,1-2H3,(H2,24,30)/t12-,15+/m1/s1
InChIKeyLYCVBUWBFGTLCF-DOMZBBRYSA-N
MW433.46 g/mol
LogP1.52
Rot. Bonds5

About (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

(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 (PubChem CID 159490446) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159490446
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name(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
SMILESC[C@H](Cc1ccc2c(c1)OCCn1cc(N3C(=O)CN(C)C[C@H]3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C21H25F2N5O3/c1-12(20(24)30)7-13-3-4-14-16(8-13)31-6-5-27-10-17(25-21(14)27)28-15(19(22)23)9-26(2)11-18(28)29/h3-4,8,10,12,15,19H,5-7,9,11H2,1-2H3,(H2,24,30)/t12-,15+/m1/s1
InChIKeyLYCVBUWBFGTLCF-DOMZBBRYSA-N
XLogP1.52
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 158515618
(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-[(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
(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
azanium (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoate
CID 142375505
(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 157326253
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176675069
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 135123114
(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
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
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)-2-[[2-[(3S)-3-(difluoromethyl)-5-oxomorpholin-4-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 146267391

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Cc1ccc2c(c1)OCCn1cc(N3C(=O)CN(C)C[C@H]3C(F)F)nc1-2)C(N)=O.
What is the InChIKey of (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?
The InChIKey is LYCVBUWBFGTLCF-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-12(20(24)30)7-13-3-4-14-16(8-13)31-6-5-27-10-17(25-21(14)27)28-15(19(22)23)9-26(2)11-18(28)29/h3-4,8,10,12,15,19H,5-7,9,11H2,1-2H3,(H2,24,30)/t12-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159490446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).