7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C15H18N4O4 — CID 122565123

IUPAC7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1nc(CNC(=O)N2CCOc3ccc(CO)cc3C2)no1
InChIInChI=1S/C15H18N4O4/c1-10-17-14(18-23-10)7-16-15(21)19-4-5-22-13-3-2-11(9-20)6-12(13)8-19/h2-3,6,20H,4-5,7-9H2,1H3,(H,16,21)
InChIKeyVAXQTVGLOYDMGG-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.97
Rot. Bonds3

About 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 122565123) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID122565123
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1nc(CNC(=O)N2CCOc3ccc(CO)cc3C2)no1
InChIInChI=1S/C15H18N4O4/c1-10-17-14(18-23-10)7-16-15(21)19-4-5-22-13-3-2-11(9-20)6-12(13)8-19/h2-3,6,20H,4-5,7-9H2,1H3,(H,16,21)
InChIKeyVAXQTVGLOYDMGG-UHFFFAOYSA-N
XLogP0.97
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126423564
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70770100
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 122561933
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 72888758
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 122565123) is 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1nc(CNC(=O)N2CCOc3ccc(CO)cc3C2)no1.
What is the InChIKey of 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is VAXQTVGLOYDMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-17-14(18-23-10)7-16-15(21)19-4-5-22-13-3-2-11(9-20)6-12(13)8-19/h2-3,6,20H,4-5,7-9H2,1H3,(H,16,21).
What are the key properties of 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 122565123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).