(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one

C27H33FN2O3 — CID 156602420

IUPAC(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)CC(C)(C)C)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O3/c1-19-26(32)30(18-20-8-12-22(28)13-9-20)24(21-10-14-23(33-5)15-11-21)7-6-16-29(19)25(31)17-27(2,3)4/h6-15,19,24H,16-18H2,1-5H3/b7-6-/t19-,24?/m0/s1
InChIKeyHSRYTIWOSLJGJD-ROYMFQMFSA-N
MW452.57 g/mol
LogP5.13
Rot. Bonds5

About (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one

(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 156602420) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID156602420
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)CC(C)(C)C)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O3/c1-19-26(32)30(18-20-8-12-22(28)13-9-20)24(21-10-14-23(33-5)15-11-21)7-6-16-29(19)25(31)17-27(2,3)4/h6-15,19,24H,16-18H2,1-5H3/b7-6-/t19-,24?/m0/s1
InChIKeyHSRYTIWOSLJGJD-ROYMFQMFSA-N
XLogP5.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.13
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

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CID 25011474
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CID 53356608
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CID 70678298

Frequently Asked Questions

What is the IUPAC name of (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (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) is (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(C(=O)CC(C)(C)C)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is HSRYTIWOSLJGJD-ROYMFQMFSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-19-26(32)30(18-20-8-12-22(28)13-9-20)24(21-10-14-23(33-5)15-11-21)7-6-16-29(19)25(31)17-27(2,3)4/h6-15,19,24H,16-18H2,1-5H3/b7-6-/t19-,24?/m0/s1.
What are the key properties of (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 452.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 156602420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).