(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea

C47H51Cl2F2N7O5 — CID 159294896

About (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea

(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea (PubChem CID 159294896) has the molecular formula C47H51Cl2F2N7O5 and a molecular weight of 902.87 g/mol. Its IUPAC name is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea.

Molecular Properties

• Compound Name: (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
• PubChem CID: 159294896
• Molecular Formula: C47H51Cl2F2N7O5
• Molecular Weight: 902.87 g/mol
• Exact Mass: 901.33
• IUPAC Name: (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
• SMILES: COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(N)cc1Cl.COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(NC(N)=O)cc1Cl
• InChI: InChI=1S/C24H26ClFN4O3.C23H25ClFN3O2/c1-33-22-10-14(21(13-20(22)25)29-24(27)32)2-9-23(31)30-18-7-8-19(30)12-17(11-18)28-16-5-3-15(26)4-6-16;1-30-22-10-14(21(26)13-20(22)24)2-9-23(29)28-18-7-8-19(28)12-17(11-18)27-16-5-3-15(25)4-6-16/h2-6,9-10,13,17-19,28H,7-8,11-12H2,1H3,(H3,27,29,32);2-6,9-10,13,17-19,27H,7-8,11-12,26H2,1H3/b2*9-2+/t2*17?,18-,19+
• InChIKey: LAOXHUWVWNVWMA-BWQVRANTSA-N
• XLogP: 9.34
• TPSA: 164.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.87
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?

The IUPAC name of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea (CID 159294896) is (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea.

What is the SMILES notation for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?

The canonical SMILES for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea is COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(N)cc1Cl.COc1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ccc(F)cc2)C3)c(NC(N)=O)cc1Cl.

What is the InChIKey of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?

The InChIKey is LAOXHUWVWNVWMA-BWQVRANTSA-N. The full InChI is InChI=1S/C24H26ClFN4O3.C23H25ClFN3O2/c1-33-22-10-14(21(13-20(22)25)29-24(27)32)2-9-23(31)30-18-7-8-19(30)12-17(11-18)28-16-5-3-15(26)4-6-16;1-30-22-10-14(21(26)13-20(22)24)2-9-23(29)28-18-7-8-19(28)12-17(11-18)27-16-5-3-15(25)4-6-16/h2-6,9-10,13,17-19,28H,7-8,11-12H2,1H3,(H3,27,29,32);2-6,9-10,13,17-19,27H,7-8,11-12,26H2,1H3/b2*9-2+/t2*17?,18-,19+.

What are the key properties of (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea?

(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea has a molecular weight of 902.87 g/mol, XLogP of 9.34, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea is sourced from PubChem (CID 159294896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).