2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

C27H27FN2O4 — CID 67519714

IUPAC2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C27H27FN2O4/c28-21-14-12-18(13-15-21)17-30-23-11-7-2-1-4-10-20(23)16-22(26(30)32)25(31)29-24(27(33)34)19-8-5-3-6-9-19/h3,5-6,8-9,12-16,24H,1-2,4,7,10-11,17H2,(H,29,31)(H,33,34)
InChIKeyWFSGYLGFIDOADW-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.25
Rot. Bonds6

About 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 67519714) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID67519714
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C27H27FN2O4/c28-21-14-12-18(13-15-21)17-30-23-11-7-2-1-4-10-20(23)16-22(26(30)32)25(31)29-24(27(33)34)19-8-5-3-6-9-19/h3,5-6,8-9,12-16,24H,1-2,4,7,10-11,17H2,(H,29,31)(H,33,34)
InChIKeyWFSGYLGFIDOADW-UHFFFAOYSA-N
XLogP4.25
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (CID 67519714) is 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is O=C(NC(C(=O)O)c1ccccc1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is WFSGYLGFIDOADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c28-21-14-12-18(13-15-21)17-30-23-11-7-2-1-4-10-20(23)16-22(26(30)32)25(31)29-24(27(33)34)19-8-5-3-6-9-19/h3,5-6,8-9,12-16,24H,1-2,4,7,10-11,17H2,(H,29,31)(H,33,34).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 67519714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).