5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide

C20H18FN5O3 — CID 138548716

IUPAC5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)[nH]2)COc2cccnc21
InChIInChI=1S/C20H18FN5O3/c1-26-18-15(8-5-9-22-18)29-11-14(20(26)28)24-19(27)17-23-13(16(21)25-17)10-12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m0/s1
InChIKeySPRYZDHROUDGRN-AWEZNQCLSA-N
MW395.39 g/mol
LogP1.69
Rot. Bonds4

About 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide

5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide (PubChem CID 138548716) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide
PubChem CID138548716
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)[nH]2)COc2cccnc21
InChIInChI=1S/C20H18FN5O3/c1-26-18-15(8-5-9-22-18)29-11-14(20(26)28)24-19(27)17-23-13(16(21)25-17)10-12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m0/s1
InChIKeySPRYZDHROUDGRN-AWEZNQCLSA-N
XLogP1.69
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide (CID 138548716) is 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)[nH]2)COc2cccnc21.
What is the InChIKey of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide?
The InChIKey is SPRYZDHROUDGRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-26-18-15(8-5-9-22-18)29-11-14(20(26)28)24-19(27)17-23-13(16(21)25-17)10-12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m0/s1.
What are the key properties of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide?
5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 138548716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).