N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide

C20H20N6O3 — CID 134810704

IUPACN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1COc2ncncc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N6O3/c1-25-17(7-8-24-25)18(27)22-9-15-12-29-19-16(10-21-13-23-19)20(28)26(15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,22,27)
InChIKeyFQTPGZPLUWLXLA-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.04
Rot. Bonds5

About N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide

N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 134810704) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide
PubChem CID134810704
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1COc2ncncc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N6O3/c1-25-17(7-8-24-25)18(27)22-9-15-12-29-19-16(10-21-13-23-19)20(28)26(15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,22,27)
InChIKeyFQTPGZPLUWLXLA-UHFFFAOYSA-N
XLogP1.04
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide (CID 134810704) is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCC1COc2ncncc2C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FQTPGZPLUWLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-25-17(7-8-24-25)18(27)22-9-15-12-29-19-16(10-21-13-23-19)20(28)26(15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,22,27).
What are the key properties of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide?
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134810704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).