(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone

C23H24F2N2O3 — CID 171761620

IUPAC(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#CCC3(F)COC3)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C23H24F2N2O3/c24-22-6-4-21(12-22,5-7-22)20(28)27-11-16-8-18(27)17-10-26-9-15(19(17)30-16)2-1-3-23(25)13-29-14-23/h9-10,16,18H,3-8,11-14H2/t16-,18-,21?,22?/m0/s1
InChIKeyRCCUVOAWIKPICC-HDDMWFRZSA-N
MW414.45 g/mol
LogP3.27
Rot. Bonds2

About (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone

(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone (PubChem CID 171761620) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
PubChem CID171761620
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(C#CCC3(F)COC3)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C23H24F2N2O3/c24-22-6-4-21(12-22,5-7-22)20(28)27-11-16-8-18(27)17-10-26-9-15(19(17)30-16)2-1-3-23(25)13-29-14-23/h9-10,16,18H,3-8,11-14H2/t16-,18-,21?,22?/m0/s1
InChIKeyRCCUVOAWIKPICC-HDDMWFRZSA-N
XLogP3.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone 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 (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone?
The IUPAC name of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone (CID 171761620) is (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone.
What is the SMILES notation for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone?
The canonical SMILES for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone is O=C(N1C[C@@H]2C[C@H]1c1cncc(C#CCC3(F)COC3)c1O2)C12CCC(F)(CC1)C2.
What is the InChIKey of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone?
The InChIKey is RCCUVOAWIKPICC-HDDMWFRZSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c24-22-6-4-21(12-22,5-7-22)20(28)27-11-16-8-18(27)17-10-26-9-15(19(17)30-16)2-1-3-23(25)13-29-14-23/h9-10,16,18H,3-8,11-14H2/t16-,18-,21?,22?/m0/s1.
What are the key properties of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone?
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone has a molecular weight of 414.45 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-[3-(3-fluorooxetan-3-yl)prop-1-ynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone is sourced from PubChem (CID 171761620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).