3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid

C31H31FN2O7 — CID 90877580

IUPAC3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C2OC(C(=O)O)=CCN(C1=O)C2CC
InChIInChI=1S/C31H31FN2O7/c1-3-24-28-22(16-20-10-12-23(32)13-11-20)17-33-18-26(40-19-21-8-6-5-7-9-21)27(31(38)39-4-2)29(35)34(24)15-14-25(41-28)30(36)37/h5-14,17,24H,3-4,15-16,18-19H2,1-2H3,(H,36,37)/b27-26?,28-22?,33-17-
InChIKeyDXDQUXHJQQIWHF-COAPHDABSA-N
MW562.59 g/mol
LogP4.35
Rot. Bonds9

About 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid

3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid (PubChem CID 90877580) has the molecular formula C31H31FN2O7 and a molecular weight of 562.59 g/mol. Its IUPAC name is 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid
PubChem CID90877580
Molecular FormulaC31H31FN2O7
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC Name3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C2OC(C(=O)O)=CCN(C1=O)C2CC
InChIInChI=1S/C31H31FN2O7/c1-3-24-28-22(16-20-10-12-23(32)13-11-20)17-33-18-26(40-19-21-8-6-5-7-9-21)27(31(38)39-4-2)29(35)34(24)15-14-25(41-28)30(36)37/h5-14,17,24H,3-4,15-16,18-19H2,1-2H3,(H,36,37)/b27-26?,28-22?,33-17-
InChIKeyDXDQUXHJQQIWHF-COAPHDABSA-N
XLogP4.35
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid (CID 90877580) is 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid is CCOC(=O)C1=C(OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C2OC(C(=O)O)=CCN(C1=O)C2CC.
What is the InChIKey of 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid?
The InChIKey is DXDQUXHJQQIWHF-COAPHDABSA-N. The full InChI is InChI=1S/C31H31FN2O7/c1-3-24-28-22(16-20-10-12-23(32)13-11-20)17-33-18-26(40-19-21-8-6-5-7-9-21)27(31(38)39-4-2)29(35)34(24)15-14-25(41-28)30(36)37/h5-14,17,24H,3-4,15-16,18-19H2,1-2H3,(H,36,37)/b27-26?,28-22?,33-17-.
What are the key properties of 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid?
3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-14-ethyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.4.1]tetradeca-3,6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 90877580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).