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

C25H25FN2O5 — CID 67520097

IUPAC2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid
SMILESO=C(NC(C(=O)O)c1ccco1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C25H25FN2O5/c26-18-11-9-16(10-12-18)15-28-20-7-4-2-1-3-6-17(20)14-19(24(28)30)23(29)27-22(25(31)32)21-8-5-13-33-21/h5,8-14,22H,1-4,6-7,15H2,(H,27,29)(H,31,32)
InChIKeyGZIABNOWXUMBQC-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.84
Rot. Bonds6

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

2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid (PubChem CID 67520097) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 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-(furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid
PubChem CID67520097
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid
SMILESO=C(NC(C(=O)O)c1ccco1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C25H25FN2O5/c26-18-11-9-16(10-12-18)15-28-20-7-4-2-1-3-6-17(20)14-19(24(28)30)23(29)27-22(25(31)32)21-8-5-13-33-21/h5,8-14,22H,1-4,6-7,15H2,(H,27,29)(H,31,32)
InChIKeyGZIABNOWXUMBQC-UHFFFAOYSA-N
XLogP3.84
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520016
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 69473163
1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride
CID 143720826
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-4-carboxylic acid
CID 67519958
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
1-butyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 67523007
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
CID 69474063
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567
N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 88855039
2-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 166000301

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-(furan-2-yl)acetic 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-(furan-2-yl)acetic acid (CID 67520097) is 2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic 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-(furan-2-yl)acetic 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-(furan-2-yl)acetic acid is O=C(NC(C(=O)O)c1ccco1)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-(furan-2-yl)acetic acid?
The InChIKey is GZIABNOWXUMBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c26-18-11-9-16(10-12-18)15-28-20-7-4-2-1-3-6-17(20)14-19(24(28)30)23(29)27-22(25(31)32)21-8-5-13-33-21/h5,8-14,22H,1-4,6-7,15H2,(H,27,29)(H,31,32).
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-(furan-2-yl)acetic acid?
2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid has a molecular weight of 452.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(furan-2-yl)acetic acid is sourced from PubChem (CID 67520097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).