ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C27H30FN3O6 — CID 66661154

IUPACethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c(=O)n2c3c(c(Cc4ccc(F)cc4)cnc13)OC(C(=O)N(C)C)C2
InChIInChI=1S/C27H30FN3O6/c1-5-7-12-36-24-20(27(34)35-6-2)26(33)31-15-19(25(32)30(3)4)37-23-17(14-29-21(24)22(23)31)13-16-8-10-18(28)11-9-16/h8-11,14,19H,5-7,12-13,15H2,1-4H3
InChIKeyJWDKJUWSFKBXBX-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.33
Rot. Bonds9

About ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 66661154) has the molecular formula C27H30FN3O6 and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID66661154
Molecular FormulaC27H30FN3O6
Molecular Weight511.55 g/mol
Exact Mass511.21
IUPAC Nameethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c(=O)n2c3c(c(Cc4ccc(F)cc4)cnc13)OC(C(=O)N(C)C)C2
InChIInChI=1S/C27H30FN3O6/c1-5-7-12-36-24-20(27(34)35-6-2)26(33)31-15-19(25(32)30(3)4)37-23-17(14-29-21(24)22(23)31)13-16-8-10-18(28)11-9-16/h8-11,14,19H,5-7,12-13,15H2,1-4H3
InChIKeyJWDKJUWSFKBXBX-UHFFFAOYSA-N
XLogP3.33
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 66661154) is ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCCCOc1c(C(=O)OCC)c(=O)n2c3c(c(Cc4ccc(F)cc4)cnc13)OC(C(=O)N(C)C)C2.
What is the InChIKey of ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is JWDKJUWSFKBXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6/c1-5-7-12-36-24-20(27(34)35-6-2)26(33)31-15-19(25(32)30(3)4)37-23-17(14-29-21(24)22(23)31)13-16-8-10-18(28)11-9-16/h8-11,14,19H,5-7,12-13,15H2,1-4H3.
What are the key properties of ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 66661154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).