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

C29H26FN3O4S — CID 16746453

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-37-25-15-11-22(12-16-25)26-7-4-18-32(20-28(34)33(26)19-21-9-13-24(30)14-10-21)38(35,36)27-8-2-5-23-6-3-17-31-29(23)27/h2-17,26H,18-20H2,1H3/b7-4-
InChIKeyIDMOJNNXCRNSRZ-DAXSKMNVSA-N
MW531.61 g/mol
LogP4.71
Rot. Bonds6

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

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746453) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746453
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-37-25-15-11-22(12-16-25)26-7-4-18-32(20-28(34)33(26)19-21-9-13-24(30)14-10-21)38(35,36)27-8-2-5-23-6-3-17-31-29(23)27/h2-17,26H,18-20H2,1H3/b7-4-
InChIKeyIDMOJNNXCRNSRZ-DAXSKMNVSA-N
XLogP4.71
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746453) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is IDMOJNNXCRNSRZ-DAXSKMNVSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-37-25-15-11-22(12-16-25)26-7-4-18-32(20-28(34)33(26)19-21-9-13-24(30)14-10-21)38(35,36)27-8-2-5-23-6-3-17-31-29(23)27/h2-17,26H,18-20H2,1H3/b7-4-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 531.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-quinolin-8-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).