5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C27H29FN2O3 — CID 134786555

IUPAC5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESO=C1CCN(C[C@@H](O)COCc2ccccc2)c2ccc(F)cc2CN1Cc1ccccc1
InChIInChI=1S/C27H29FN2O3/c28-24-11-12-26-23(15-24)17-30(16-21-7-3-1-4-8-21)27(32)13-14-29(26)18-25(31)20-33-19-22-9-5-2-6-10-22/h1-12,15,25,31H,13-14,16-20H2/t25-/m1/s1
InChIKeyNPWOXTOLICDPAH-RUZDIDTESA-N
MW448.54 g/mol
LogP4.14
Rot. Bonds8

About 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 134786555) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID134786555
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESO=C1CCN(C[C@@H](O)COCc2ccccc2)c2ccc(F)cc2CN1Cc1ccccc1
InChIInChI=1S/C27H29FN2O3/c28-24-11-12-26-23(15-24)17-30(16-21-7-3-1-4-8-21)27(32)13-14-29(26)18-25(31)20-33-19-22-9-5-2-6-10-22/h1-12,15,25,31H,13-14,16-20H2/t25-/m1/s1
InChIKeyNPWOXTOLICDPAH-RUZDIDTESA-N
XLogP4.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 134786555) is 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is O=C1CCN(C[C@@H](O)COCc2ccccc2)c2ccc(F)cc2CN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is NPWOXTOLICDPAH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-24-11-12-26-23(15-24)17-30(16-21-7-3-1-4-8-21)27(32)13-14-29(26)18-25(31)20-33-19-22-9-5-2-6-10-22/h1-12,15,25,31H,13-14,16-20H2/t25-/m1/s1.
What are the key properties of 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 448.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134786555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).