8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H27FN2O4 — CID 134786761

IUPAC8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCN1Cc2cc(F)ccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C23H27FN2O4/c1-3-11-26-14-17-13-18(24)4-9-22(17)25(12-10-23(26)28)15-19(27)16-30-21-7-5-20(29-2)6-8-21/h3-9,13,19,27H,1,10-12,14-16H2,2H3
InChIKeyCYFHYJXQHGCCQF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.00
Rot. Bonds8

About 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one

8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 134786761) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID134786761
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCN1Cc2cc(F)ccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C23H27FN2O4/c1-3-11-26-14-17-13-18(24)4-9-22(17)25(12-10-23(26)28)15-19(27)16-30-21-7-5-20(29-2)6-8-21/h3-9,13,19,27H,1,10-12,14-16H2,2H3
InChIKeyCYFHYJXQHGCCQF-UHFFFAOYSA-N
XLogP3.00
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 134786761) is 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one is C=CCN1Cc2cc(F)ccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O.
What is the InChIKey of 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is CYFHYJXQHGCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-11-26-14-17-13-18(24)4-9-22(17)25(12-10-23(26)28)15-19(27)16-30-21-7-5-20(29-2)6-8-21/h3-9,13,19,27H,1,10-12,14-16H2,2H3.
What are the key properties of 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 414.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134786761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).