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

C19H18N6O3 — CID 134810818

IUPACN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1COc2ncncc2C(=O)N1Cc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C19H18N6O3/c26-17(16-6-7-23-24-16)21-8-14-11-28-18-15(9-20-12-22-18)19(27)25(14)10-13-4-2-1-3-5-13/h1-7,9,12,14H,8,10-11H2,(H,21,26)(H,23,24)
InChIKeyVKHUCGKXFVLDCG-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.03
Rot. Bonds5

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

N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 134810818) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID134810818
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1COc2ncncc2C(=O)N1Cc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C19H18N6O3/c26-17(16-6-7-23-24-16)21-8-14-11-28-18-15(9-20-12-22-18)19(27)25(14)10-13-4-2-1-3-5-13/h1-7,9,12,14H,8,10-11H2,(H,21,26)(H,23,24)
InChIKeyVKHUCGKXFVLDCG-UHFFFAOYSA-N
XLogP1.03
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide (CID 134810818) is N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1COc2ncncc2C(=O)N1Cc1ccccc1)c1ccn[nH]1.
What is the InChIKey of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VKHUCGKXFVLDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c26-17(16-6-7-23-24-16)21-8-14-11-28-18-15(9-20-12-22-18)19(27)25(14)10-13-4-2-1-3-5-13/h1-7,9,12,14H,8,10-11H2,(H,21,26)(H,23,24).
What are the key properties of N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide?
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).