1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C27H34N2O5 — CID 134786327

IUPAC1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(CC=C)C(=O)CCN2C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-4-14-29-18-23-24(11-12-25(32-3)27(23)34-16-5-2)28(15-13-26(29)31)17-22(30)20-33-19-21-9-7-6-8-10-21/h4-12,22,30H,1-2,13-20H2,3H3/t22-/m1/s1
InChIKeyCAXRPXULWQHHAI-JOCHJYFZSA-N
MW466.58 g/mol
LogP3.56
Rot. Bonds12

About 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one

1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 134786327) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID134786327
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(CC=C)C(=O)CCN2C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-4-14-29-18-23-24(11-12-25(32-3)27(23)34-16-5-2)28(15-13-26(29)31)17-22(30)20-33-19-21-9-7-6-8-10-21/h4-12,22,30H,1-2,13-20H2,3H3/t22-/m1/s1
InChIKeyCAXRPXULWQHHAI-JOCHJYFZSA-N
XLogP3.56
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 134786327) is 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one is C=CCOc1c(OC)ccc2c1CN(CC=C)C(=O)CCN2C[C@@H](O)COCc1ccccc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is CAXRPXULWQHHAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-14-29-18-23-24(11-12-25(32-3)27(23)34-16-5-2)28(15-13-26(29)31)17-22(30)20-33-19-21-9-7-6-8-10-21/h4-12,22,30H,1-2,13-20H2,3H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 466.58 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134786327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).