(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride

C10H12ClFN4O — CID 167438965

IUPAC(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride
SMILESCl.O=C1Nc2ccc(F)nc2N2CCNC[C@@H]12
InChIInChI=1S/C10H11FN4O.ClH/c11-8-2-1-6-9(14-8)15-4-3-12-5-7(15)10(16)13-6;/h1-2,7,12H,3-5H2,(H,13,16);1H/t7-;/m0./s1
InChIKeyNNUFVBVYBGHPIC-FJXQXJEOSA-N
MW258.68 g/mol
LogP0.37
Rot. Bonds

About (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride

(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride (PubChem CID 167438965) has the molecular formula C10H12ClFN4O and a molecular weight of 258.68 g/mol. Its IUPAC name is (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride.

Molecular Properties

Compound Name(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride
PubChem CID167438965
Molecular FormulaC10H12ClFN4O
Molecular Weight258.68 g/mol
Exact Mass258.07
IUPAC Name(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride
SMILESCl.O=C1Nc2ccc(F)nc2N2CCNC[C@@H]12
InChIInChI=1S/C10H11FN4O.ClH/c11-8-2-1-6-9(14-8)15-4-3-12-5-7(15)10(16)13-6;/h1-2,7,12H,3-5H2,(H,13,16);1H/t7-;/m0./s1
InChIKeyNNUFVBVYBGHPIC-FJXQXJEOSA-N
XLogP0.37
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride 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 (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride?
The IUPAC name of (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride (CID 167438965) is (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride.
What is the SMILES notation for (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride?
The canonical SMILES for (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride is Cl.O=C1Nc2ccc(F)nc2N2CCNC[C@@H]12.
What is the InChIKey of (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride?
The InChIKey is NNUFVBVYBGHPIC-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11FN4O.ClH/c11-8-2-1-6-9(14-8)15-4-3-12-5-7(15)10(16)13-6;/h1-2,7,12H,3-5H2,(H,13,16);1H/t7-;/m0./s1.
What are the key properties of (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride?
(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride has a molecular weight of 258.68 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride is sourced from PubChem (CID 167438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).