8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol

C18H18FN3O3 — CID 67586487

IUPAC8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol
SMILESCC1(C)Oc2cc3nonc3cc2C(NCc2ccc(F)cc2)C1O
InChIInChI=1S/C18H18FN3O3/c1-18(2)17(23)16(20-9-10-3-5-11(19)6-4-10)12-7-13-14(22-25-21-13)8-15(12)24-18/h3-8,16-17,20,23H,9H2,1-2H3
InChIKeyKVWWHLXZDZAILM-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.72
Rot. Bonds3

About 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol

8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol (PubChem CID 67586487) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol
PubChem CID67586487
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol
SMILESCC1(C)Oc2cc3nonc3cc2C(NCc2ccc(F)cc2)C1O
InChIInChI=1S/C18H18FN3O3/c1-18(2)17(23)16(20-9-10-3-5-11(19)6-4-10)12-7-13-14(22-25-21-13)8-15(12)24-18/h3-8,16-17,20,23H,9H2,1-2H3
InChIKeyKVWWHLXZDZAILM-UHFFFAOYSA-N
XLogP2.72
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol?
The IUPAC name of 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol (CID 67586487) is 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol.
What is the SMILES notation for 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol?
The canonical SMILES for 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol is CC1(C)Oc2cc3nonc3cc2C(NCc2ccc(F)cc2)C1O.
What is the InChIKey of 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol?
The InChIKey is KVWWHLXZDZAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-18(2)17(23)16(20-9-10-3-5-11(19)6-4-10)12-7-13-14(22-25-21-13)8-15(12)24-18/h3-8,16-17,20,23H,9H2,1-2H3.
What are the key properties of 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol?
8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol has a molecular weight of 343.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methylamino]-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-7-ol is sourced from PubChem (CID 67586487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).