(E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one

C23H28FN7O2 — CID 146199280

About (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 146199280) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 146199280
• Molecular Formula: C23H28FN7O2
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.23
• IUPAC Name: (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
• SMILES: Cc1ccc(/C=C/C(=O)N2CCN(Cc3coc(CF)n3)C[C@H]2C)c(Cn2nnc(C)n2)c1
• InChI: InChI=1S/C23H28FN7O2/c1-16-4-5-19(20(10-16)13-31-27-18(3)26-28-31)6-7-23(32)30-9-8-29(12-17(30)2)14-21-15-33-22(11-24)25-21/h4-7,10,15,17H,8-9,11-14H2,1-3H3/b7-6+/t17-/m1/s1
• InChIKey: YQSFYHOXYIOCBI-DKRLNXSXSA-N
• XLogP: 2.54
• TPSA: 93.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one (CID 146199280) is (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(Cc3coc(CF)n3)C[C@H]2C)c(Cn2nnc(C)n2)c1.

What is the InChIKey of (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The InChIKey is YQSFYHOXYIOCBI-DKRLNXSXSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-16-4-5-19(20(10-16)13-31-27-18(3)26-28-31)6-7-23(32)30-9-8-29(12-17(30)2)14-21-15-33-22(11-24)25-21/h4-7,10,15,17H,8-9,11-14H2,1-3H3/b7-6+/t17-/m1/s1.

What are the key properties of (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

(E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 453.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 146199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).