(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)

C119H128FI2N21O14 — CID 159873496

IUPAC(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)
SMILES[C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)CC)cc1C.[C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)C(C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnnc2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H18FN5O2.C17H18IN3O2.4C17H19N3O2.C14H16INO2/c1-13-10-14(4-9-17(13)22-3)11-18(27)20(2,28)12-26-19(23-24-25-26)15-5-7-16(21)8-6-15;1-11-8-20-21(9-11)10-17(3,23)16(22)6-13-5-12(2)15(19-4)7-14(13)18;4*1-12-9-19-20(10-12)11-17(3,22)16(21)8-14-5-6-15(18-4)13(2)7-14;1-5-14(3,18)13(17)7-10-6-9(2)12(16-4)8-11(10)15/h4-10,28H,11-12H2,1-2H3;5,7-9,23H,6,10H2,1-3H3;4*5-7,9-10,22H,8,11H2,1-3H3;6,8,18H,5,7H2,1-3H3/t20-;4*17-;;14-/m00000.0/s1
InChIKeyNSPKUTRHGNHQJT-YFFJEFMOSA-N
MW2349.27 g/mol
LogP20.00
Rot. Bonds35

About (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)

(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) (PubChem CID 159873496) has the molecular formula C119H128FI2N21O14 and a molecular weight of 2349.27 g/mol. Its IUPAC name is (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one).

Molecular Properties

Compound Name(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)
PubChem CID159873496
Molecular FormulaC119H128FI2N21O14
Molecular Weight2349.27 g/mol
Exact Mass2347.80
IUPAC Name(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)
SMILES[C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)CC)cc1C.[C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)C(C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnnc2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H18FN5O2.C17H18IN3O2.4C17H19N3O2.C14H16INO2/c1-13-10-14(4-9-17(13)22-3)11-18(27)20(2,28)12-26-19(23-24-25-26)15-5-7-16(21)8-6-15;1-11-8-20-21(9-11)10-17(3,23)16(22)6-13-5-12(2)15(19-4)7-14(13)18;4*1-12-9-19-20(10-12)11-17(3,22)16(21)8-14-5-6-15(18-4)13(2)7-14;1-5-14(3,18)13(17)7-10-6-9(2)12(16-4)8-11(10)15/h4-10,28H,11-12H2,1-2H3;5,7-9,23H,6,10H2,1-3H3;4*5-7,9-10,22H,8,11H2,1-3H3;6,8,18H,5,7H2,1-3H3/t20-;4*17-;;14-/m00000.0/s1
InChIKeyNSPKUTRHGNHQJT-YFFJEFMOSA-N
XLogP20.00
TPSA424.32 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.27
LogP ≤ 520.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)?
The IUPAC name of (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) (CID 159873496) is (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one).
What is the SMILES notation for (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)?
The canonical SMILES for (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) is [C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)CC)cc1C.[C-]#[N+]c1cc(I)c(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)C(C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnnc2-c2ccc(F)cc2)cc1C.
What is the InChIKey of (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)?
The InChIKey is NSPKUTRHGNHQJT-YFFJEFMOSA-N. The full InChI is InChI=1S/C20H18FN5O2.C17H18IN3O2.4C17H19N3O2.C14H16INO2/c1-13-10-14(4-9-17(13)22-3)11-18(27)20(2,28)12-26-19(23-24-25-26)15-5-7-16(21)8-6-15;1-11-8-20-21(9-11)10-17(3,23)16(22)6-13-5-12(2)15(19-4)7-14(13)18;4*1-12-9-19-20(10-12)11-17(3,22)16(21)8-14-5-6-15(18-4)13(2)7-14;1-5-14(3,18)13(17)7-10-6-9(2)12(16-4)8-11(10)15/h4-10,28H,11-12H2,1-2H3;5,7-9,23H,6,10H2,1-3H3;4*5-7,9-10,22H,8,11H2,1-3H3;6,8,18H,5,7H2,1-3H3/t20-;4*17-;;14-/m00000.0/s1.
What are the key properties of (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)?
(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) has a molecular weight of 2349.27 g/mol, XLogP of 20.00, 35 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one) is sourced from PubChem (CID 159873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).