(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C28H23FN2O3 — CID 118936705

IUPAC(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C1O[C@H](CCCN[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C28H23FN2O3/c29-22-12-9-18-10-13-25(32)31-16-23(26(22)27(18)31)30-14-4-7-24-20-11-8-19(15-21(20)28(33)34-24)17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23-24,30H,4,7,14,16H2/t23-,24-/m1/s1
InChIKeyLOFRDKIWINZXTE-DNQXCXABSA-N
MW454.50 g/mol
LogP5.14
Rot. Bonds6

About (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 118936705) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID118936705
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C1O[C@H](CCCN[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C28H23FN2O3/c29-22-12-9-18-10-13-25(32)31-16-23(26(22)27(18)31)30-14-4-7-24-20-11-8-19(15-21(20)28(33)34-24)17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23-24,30H,4,7,14,16H2/t23-,24-/m1/s1
InChIKeyLOFRDKIWINZXTE-DNQXCXABSA-N
XLogP5.14
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one 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 (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 118936705) is (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=C1O[C@H](CCCN[C@@H]2Cn3c(=O)ccc4ccc(F)c2c43)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is LOFRDKIWINZXTE-DNQXCXABSA-N. The full InChI is InChI=1S/C28H23FN2O3/c29-22-12-9-18-10-13-25(32)31-16-23(26(22)27(18)31)30-14-4-7-24-20-11-8-19(15-21(20)28(33)34-24)17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23-24,30H,4,7,14,16H2/t23-,24-/m1/s1.
What are the key properties of (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 454.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-[3-[(1R)-3-oxo-5-phenyl-1H-2-benzofuran-1-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 118936705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).