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

C30H27FN2O4S — CID 73229281

IUPAC4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2C=CCN(S(=O)(=O)c3ccc4ccccc4c3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O4S/c1-37-27-15-10-24(11-16-27)29-7-4-18-32(21-30(34)33(29)20-22-8-13-26(31)14-9-22)38(35,36)28-17-12-23-5-2-3-6-25(23)19-28/h2-17,19,29H,18,20-21H2,1H3
InChIKeyCNDHDPJWLGXBIS-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.32
Rot. Bonds6

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

4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 73229281) has the molecular formula C30H27FN2O4S and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID73229281
Molecular FormulaC30H27FN2O4S
Molecular Weight530.62 g/mol
Exact Mass530.17
IUPAC Name4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2C=CCN(S(=O)(=O)c3ccc4ccccc4c3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H27FN2O4S/c1-37-27-15-10-24(11-16-27)29-7-4-18-32(21-30(34)33(29)20-22-8-13-26(31)14-9-22)38(35,36)28-17-12-23-5-2-3-6-25(23)19-28/h2-17,19,29H,18,20-21H2,1H3
InChIKeyCNDHDPJWLGXBIS-UHFFFAOYSA-N
XLogP5.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868146
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746455
(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 56965473
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 16746463
(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
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
(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
(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)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868160
(6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 70678298
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821278

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 73229281) is 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2C=CCN(S(=O)(=O)c3ccc4ccccc4c3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is CNDHDPJWLGXBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4S/c1-37-27-15-10-24(11-16-27)29-7-4-18-32(21-30(34)33(29)20-22-8-13-26(31)14-9-22)38(35,36)28-17-12-23-5-2-3-6-25(23)19-28/h2-17,19,29H,18,20-21H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 530.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 73229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).