N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

C16H17N3O4 — CID 23606990

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC2OCCc3ccccc32)no1
InChIInChI=1S/C16H17N3O4/c1-10-8-14(19-23-10)18-16(21)15(20)17-9-13-12-5-3-2-4-11(12)6-7-22-13/h2-5,8,13H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyQQUCJQUNRSAIEK-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.35
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (PubChem CID 23606990) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
PubChem CID23606990
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC2OCCc3ccccc32)no1
InChIInChI=1S/C16H17N3O4/c1-10-8-14(19-23-10)18-16(21)15(20)17-9-13-12-5-3-2-4-11(12)6-7-22-13/h2-5,8,13H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyQQUCJQUNRSAIEK-UHFFFAOYSA-N
XLogP1.35
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
CID 7470331
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N'-(5-methyl-1,2-oxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41452901
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 26392951
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 44996069
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
N-(3,4-dihydro-2H-chromen-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 51083914

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (CID 23606990) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is Cc1cc(NC(=O)C(=O)NCC2OCCc3ccccc32)no1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The InChIKey is QQUCJQUNRSAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-8-14(19-23-10)18-16(21)15(20)17-9-13-12-5-3-2-4-11(12)6-7-22-13/h2-5,8,13H,6-7,9H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide has a molecular weight of 315.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is sourced from PubChem (CID 23606990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).