11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

C29H26FN2O7+ — CID 91209156

IUPAC11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CCC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C29H25FN2O7/c1-2-37-29(36)22-26(38-16-18-7-4-3-5-8-18)23-24-25(39-21(28(34)35)15-32(24)27(22)33)19(14-31-23)13-17-9-6-10-20(30)12-11-17/h3-9,12,14-15,17,25H,2,10-11,13,16H2,1H3/p+1
InChIKeyYKMSTPASUZIGPS-UHFFFAOYSA-O
MW533.53 g/mol
LogP3.89
Rot. Bonds8

About 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (PubChem CID 91209156) has the molecular formula C29H26FN2O7+ and a molecular weight of 533.53 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
PubChem CID91209156
Molecular FormulaC29H26FN2O7+
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CCC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C29H25FN2O7/c1-2-37-29(36)22-26(38-16-18-7-4-3-5-8-18)23-24-25(39-21(28(34)35)15-32(24)27(22)33)19(14-31-23)13-17-9-6-10-20(30)12-11-17/h3-9,12,14-15,17,25H,2,10-11,13,16H2,1H3/p+1
InChIKeyYKMSTPASUZIGPS-UHFFFAOYSA-O
XLogP3.89
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The IUPAC name of 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (CID 91209156) is 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.
What is the SMILES notation for 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The canonical SMILES for 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is CCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CCC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O.
What is the InChIKey of 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The InChIKey is YKMSTPASUZIGPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25FN2O7/c1-2-37-29(36)22-26(38-16-18-7-4-3-5-8-18)23-24-25(39-21(28(34)35)15-32(24)27(22)33)19(14-31-23)13-17-9-6-10-20(30)12-11-17/h3-9,12,14-15,17,25H,2,10-11,13,16H2,1H3/p+1.
What are the key properties of 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid has a molecular weight of 533.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxycarbonyl-6-[(5-fluorocyclohepta-2,5-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 91209156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).