(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea

C47H51Cl2F2N7O7 — CID 157276496

About (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea

(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea (PubChem CID 157276496) has the molecular formula C47H51Cl2F2N7O7 and a molecular weight of 934.87 g/mol. Its IUPAC name is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea.

Molecular Properties

• Compound Name: (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea
• PubChem CID: 157276496
• Molecular Formula: C47H51Cl2F2N7O7
• Molecular Weight: 934.87 g/mol
• Exact Mass: 933.32
• IUPAC Name: (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea
• SMILES: COc1cc(/C=C/C(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(N)cc1Cl.COc1cc(/C=C/C(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NC(N)=O)cc1Cl
• InChI: InChI=1S/C24H26ClFN4O4.C23H25ClFN3O3/c1-33-22-8-16(21(9-20(22)25)28-24(27)32)4-7-23(31)30-18-11-29(12-19(30)14-34-13-18)10-15-2-5-17(26)6-3-15;1-30-22-8-16(21(26)9-20(22)24)4-7-23(29)28-18-11-27(12-19(28)14-31-13-18)10-15-2-5-17(25)6-3-15/h2-9,18-19H,10-14H2,1H3,(H3,27,28,32);2-9,18-19H,10-14,26H2,1H3/b2*7-4+
• InChIKey: AZEAJOSZSCJMMR-YZMNHHIASA-N
• XLogP: 6.30
• TPSA: 165.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.87
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea?

The IUPAC name of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea (CID 157276496) is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea.

What is the SMILES notation for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea?

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

What is the InChIKey of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea?

The InChIKey is AZEAJOSZSCJMMR-YZMNHHIASA-N. The full InChI is InChI=1S/C24H26ClFN4O4.C23H25ClFN3O3/c1-33-22-8-16(21(9-20(22)25)28-24(27)32)4-7-23(31)30-18-11-29(12-19(30)14-34-13-18)10-15-2-5-17(26)6-3-15;1-30-22-8-16(21(26)9-20(22)24)4-7-23(29)28-18-11-27(12-19(28)14-31-13-18)10-15-2-5-17(25)6-3-15/h2-9,18-19H,10-14H2,1H3,(H3,27,28,32);2-9,18-19H,10-14,26H2,1H3/b2*7-4+.

What are the key properties of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea?

(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea has a molecular weight of 934.87 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[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]urea is sourced from PubChem (CID 157276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).