5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide

C16H20ClN3O4 — CID 10948199

IUPAC5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)CCCCCl)C1O
InChIInChI=1S/C16H20ClN3O4/c1-16(2)15(22)14(18-13(21)5-3-4-6-17)9-7-10-11(20-24-19-10)8-12(9)23-16/h7-8,14-15,22H,3-6H2,1-2H3,(H,18,21)
InChIKeyLPMBAVKNHGDTKD-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.32
Rot. Bonds5

About 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide

5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide (PubChem CID 10948199) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
PubChem CID10948199
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)CCCCCl)C1O
InChIInChI=1S/C16H20ClN3O4/c1-16(2)15(22)14(18-13(21)5-3-4-6-17)9-7-10-11(20-24-19-10)8-12(9)23-16/h7-8,14-15,22H,3-6H2,1-2H3,(H,18,21)
InChIKeyLPMBAVKNHGDTKD-UHFFFAOYSA-N
XLogP2.32
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

Nip-121
CID 122027
1-[(7S,8R)-7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl]piperidin-2-one
CID 14673911
2,2,2-trifluoro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)acetamide
CID 14673945
8-[(4-Fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol
CID 67586487
1-(7-Hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one
CID 67877479
(trans)-N-(7,8-Dihydro-7-hydroxy-6,6-dimethyl-6H-[1]benzopyrano[6,7-c][1,2,5]oxadiazol-8-yl)-N'-phenylurea
CID 9819971
4-Hydroxy-1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)piperidin-2-one
CID 9862447
1-(7-Hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)piperidin-2-one
CID 10881650
(+)-7,8-dihydro-6,6-dimethyl-7-hydroxy-8-amino-6H-pyrano[2,3-f]benz-2,1,3-oxadiazole
CID 11107308
1-(7-Hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea
CID 14627698
1-(7-Hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea
CID 14627701
7,8-dihydro-6,6-dimethyl-7-hydroxy-8-trichloroacetylureido-6H-pyrano[2,3-f]benzo-2,1,3-oxadiazole
CID 14627703

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The IUPAC name of 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide (CID 10948199) is 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide.
What is the SMILES notation for 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The canonical SMILES for 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide is CC1(C)Oc2cc3nonc3cc2C(NC(=O)CCCCCl)C1O.
What is the InChIKey of 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The InChIKey is LPMBAVKNHGDTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-16(2)15(22)14(18-13(21)5-3-4-6-17)9-7-10-11(20-24-19-10)8-12(9)23-16/h7-8,14-15,22H,3-6H2,1-2H3,(H,18,21).
What are the key properties of 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide has a molecular weight of 353.81 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide is sourced from PubChem (CID 10948199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).