(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

C23H25FN2O2 — CID 53356608

IUPAC(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one
SMILESCOc1ccc(C2/C=C\CN3CCC[C@H]3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2O2/c1-28-20-12-8-18(9-13-20)21-4-2-14-25-15-3-5-22(25)23(27)26(21)16-17-6-10-19(24)11-7-17/h2,4,6-13,21-22H,3,5,14-16H2,1H3/b4-2-/t21?,22-/m0/s1
InChIKeyXLLUCHJCSZUKEM-DSHAHXPZSA-N
MW380.46 g/mol
LogP3.94
Rot. Bonds4

About (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one (PubChem CID 53356608) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one.

Molecular Properties

Compound Name(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one
PubChem CID53356608
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one
SMILESCOc1ccc(C2/C=C\CN3CCC[C@H]3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2O2/c1-28-20-12-8-18(9-13-20)21-4-2-14-25-15-3-5-22(25)23(27)26(21)16-17-6-10-19(24)11-7-17/h2,4,6-13,21-22H,3,5,14-16H2,1H3/b4-2-/t21?,22-/m0/s1
InChIKeyXLLUCHJCSZUKEM-DSHAHXPZSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 25011474
(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868146
(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 156602420
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868160
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746455
4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 73229281
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 56965473
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
(4R)-2-[(4-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperidin-1-yl]-1,2-oxazolidin-3-one
CID 129031169
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 16746463
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862

Frequently Asked Questions

What is the IUPAC name of (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one?
The IUPAC name of (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one (CID 53356608) is (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one.
What is the SMILES notation for (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one?
The canonical SMILES for (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one is COc1ccc(C2/C=C\CN3CCC[C@H]3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one?
The InChIKey is XLLUCHJCSZUKEM-DSHAHXPZSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-28-20-12-8-18(9-13-20)21-4-2-14-25-15-3-5-22(25)23(27)26(21)16-17-6-10-19(24)11-7-17/h2,4,6-13,21-22H,3,5,14-16H2,1H3/b4-2-/t21?,22-/m0/s1.
What are the key properties of (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one?
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one has a molecular weight of 380.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one is sourced from PubChem (CID 53356608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).