(E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide

C37H39Cl2FN4O8 — CID 159934169

About (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide

(E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (PubChem CID 159934169) has the molecular formula C37H39Cl2FN4O8 and a molecular weight of 757.64 g/mol. Its IUPAC name is (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
• PubChem CID: 159934169
• Molecular Formula: C37H39Cl2FN4O8
• Molecular Weight: 757.64 g/mol
• Exact Mass: 756.21
• IUPAC Name: (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl.COc1cc(/C=C/C(=O)O)c(NC(C)=O)cc1Cl
• InChI: InChI=1S/C25H27ClFN3O4.C12H12ClNO4/c1-16(31)28-23-10-22(26)24(33-2)9-18(23)5-8-25(32)30-20-12-29(13-21(30)15-34-14-20)11-17-3-6-19(27)7-4-17;1-7(15)14-10-6-9(13)11(18-2)5-8(10)3-4-12(16)17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31);3-6H,1-2H3,(H,14,15)(H,16,17)/b8-5+;4-3+
• InChIKey: OAAHHHNZPPEPHU-NNEAENLQSA-N
• XLogP: 5.98
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?

The IUPAC name of (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (CID 159934169) is (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.

What is the SMILES notation for (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?

The canonical SMILES for (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is COc1cc(/C=C/C(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl.COc1cc(/C=C/C(=O)O)c(NC(C)=O)cc1Cl.

What is the InChIKey of (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?

The InChIKey is OAAHHHNZPPEPHU-NNEAENLQSA-N. The full InChI is InChI=1S/C25H27ClFN3O4.C12H12ClNO4/c1-16(31)28-23-10-22(26)24(33-2)9-18(23)5-8-25(32)30-20-12-29(13-21(30)15-34-14-20)11-17-3-6-19(27)7-4-17;1-7(15)14-10-6-9(13)11(18-2)5-8(10)3-4-12(16)17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31);3-6H,1-2H3,(H,14,15)(H,16,17)/b8-5+;4-3+.

What are the key properties of (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?

(E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide has a molecular weight of 757.64 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 159934169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).