5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H27FN2O4 — CID 52939504

IUPAC5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C[C@H](O)COc1cccc(F)c1
InChIInChI=1S/C23H27FN2O4/c1-29-20-7-8-22-16(11-20)13-26(18-5-6-18)23(28)9-10-25(22)14-19(27)15-30-21-4-2-3-17(24)12-21/h2-4,7-8,11-12,18-19,27H,5-6,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyDQUSJAWONKWSAN-IBGZPJMESA-N
MW414.48 g/mol
LogP2.98
Rot. Bonds7

About 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 52939504) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID52939504
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C[C@H](O)COc1cccc(F)c1
InChIInChI=1S/C23H27FN2O4/c1-29-20-7-8-22-16(11-20)13-26(18-5-6-18)23(28)9-10-25(22)14-19(27)15-30-21-4-2-3-17(24)12-21/h2-4,7-8,11-12,18-19,27H,5-6,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyDQUSJAWONKWSAN-IBGZPJMESA-N
XLogP2.98
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 52939504) is 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C[C@H](O)COc1cccc(F)c1.
What is the InChIKey of 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is DQUSJAWONKWSAN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-29-20-7-8-22-16(11-20)13-26(18-5-6-18)23(28)9-10-25(22)14-19(27)15-30-21-4-2-3-17(24)12-21/h2-4,7-8,11-12,18-19,27H,5-6,9-10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 414.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 52939504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).