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

C20H19N5O3 — CID 155794565

IUPAC4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3ccccc3)cn2)COc2cnccc21
InChIInChI=1S/C20H19N5O3/c1-24-17-7-8-21-11-18(17)28-13-16(19(24)26)23-20(27)25-12-15(10-22-25)9-14-5-3-2-4-6-14/h2-8,10-12,16H,9,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyYRFCZXYSJYLXNZ-INIZCTEOSA-N
MW377.40 g/mol
LogP1.85
Rot. Bonds3

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

4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 155794565) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
PubChem CID155794565
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3ccccc3)cn2)COc2cnccc21
InChIInChI=1S/C20H19N5O3/c1-24-17-7-8-21-11-18(17)28-13-16(19(24)26)23-20(27)25-12-15(10-22-25)9-14-5-3-2-4-6-14/h2-8,10-12,16H,9,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyYRFCZXYSJYLXNZ-INIZCTEOSA-N
XLogP1.85
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide (CID 155794565) is 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3ccccc3)cn2)COc2cnccc21.
What is the InChIKey of 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide?
The InChIKey is YRFCZXYSJYLXNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-24-17-7-8-21-11-18(17)28-13-16(19(24)26)23-20(27)25-12-15(10-22-25)9-14-5-3-2-4-6-14/h2-8,10-12,16H,9,13H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide?
4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 155794565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).