1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

C21H19ClN4O3 — CID 118557228

IUPAC1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)COc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4O3/c1-25-18-9-15(22)7-8-19(18)29-12-17(21(25)28)24-20(27)16-11-26(13-23-16)10-14-5-3-2-4-6-14/h2-9,11,13,17H,10,12H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyRLLFPLBCSVGJCX-KRWDZBQOSA-N
MW410.86 g/mol
LogP2.74
Rot. Bonds4

About 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide

1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (PubChem CID 118557228) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
PubChem CID118557228
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)COc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4O3/c1-25-18-9-15(22)7-8-19(18)29-12-17(21(25)28)24-20(27)16-11-26(13-23-16)10-14-5-3-2-4-6-14/h2-9,11,13,17H,10,12H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyRLLFPLBCSVGJCX-KRWDZBQOSA-N
XLogP2.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide (CID 118557228) is 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cn(Cc3ccccc3)cn2)COc2ccc(Cl)cc21.
What is the InChIKey of 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
The InChIKey is RLLFPLBCSVGJCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-25-18-9-15(22)7-8-19(18)29-12-17(21(25)28)24-20(27)16-11-26(13-23-16)10-14-5-3-2-4-6-14/h2-9,11,13,17H,10,12H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide?
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 118557228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).