(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C23H29FN2O3 — CID 88741148

IUPAC(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(=NNC(=O)c1ccc(F)cc1)C1C2CCC(C2)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H29FN2O3/c1-15(25-26-23(29)16-10-12-19(24)13-11-16)22-18-9-8-17(14-18)20(22)6-4-2-3-5-7-21(27)28/h2,4,10-13,17-18,20,22H,3,5-9,14H2,1H3,(H,26,29)(H,27,28)/b4-2-,25-15?
InChIKeyHJSNJOVONNCWBI-OWVBQGRUSA-N
MW400.49 g/mol
LogP4.79
Rot. Bonds9

About (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 88741148) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID88741148
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(=NNC(=O)c1ccc(F)cc1)C1C2CCC(C2)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H29FN2O3/c1-15(25-26-23(29)16-10-12-19(24)13-11-16)22-18-9-8-17(14-18)20(22)6-4-2-3-5-7-21(27)28/h2,4,10-13,17-18,20,22H,3,5-9,14H2,1H3,(H,26,29)(H,27,28)/b4-2-,25-15?
InChIKeyHJSNJOVONNCWBI-OWVBQGRUSA-N
XLogP4.79
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 88741148) is (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is CC(=NNC(=O)c1ccc(F)cc1)C1C2CCC(C2)C1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is HJSNJOVONNCWBI-OWVBQGRUSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-15(25-26-23(29)16-10-12-19(24)13-11-16)22-18-9-8-17(14-18)20(22)6-4-2-3-5-7-21(27)28/h2,4,10-13,17-18,20,22H,3,5-9,14H2,1H3,(H,26,29)(H,27,28)/b4-2-,25-15?.
What are the key properties of (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 400.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 88741148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).