carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C25H28FN3O6 — CID 91246791

IUPACcarbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OC(C)C)N1CCOCC1
InChIInChI=1S/C25H28FN3O6/c1-4-29(28-9-11-32-12-10-28)19-14-20-18(13-21(19)33-15(2)3)22(24(30)35-25(27)31)23(34-20)16-5-7-17(26)8-6-16/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,31)
InChIKeyQKWXGZGBUZKXSQ-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.34
Rot. Bonds7

About carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 91246791) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID91246791
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Namecarbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OC(C)C)N1CCOCC1
InChIInChI=1S/C25H28FN3O6/c1-4-29(28-9-11-32-12-10-28)19-14-20-18(13-21(19)33-15(2)3)22(24(30)35-25(27)31)23(34-20)16-5-7-17(26)8-6-16/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,31)
InChIKeyQKWXGZGBUZKXSQ-UHFFFAOYSA-N
XLogP4.34
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91420471
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
carbamoyl 5-propan-2-yloxy-2-(4-pyrrolidin-1-ylphenyl)-1-benzofuran-3-carboxylate
CID 91150222
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 91246791) is carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OC(C)C)N1CCOCC1.
What is the InChIKey of carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is QKWXGZGBUZKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-4-29(28-9-11-32-12-10-28)19-14-20-18(13-21(19)33-15(2)3)22(24(30)35-25(27)31)23(34-20)16-5-7-17(26)8-6-16/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,31).
What are the key properties of carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91246791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).