(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride

C10H12ClFN4O — CID 167438879

IUPAC(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride
SMILESCl.O=C1Nc2cnc(F)cc2N2CCNC[C@@H]12
InChIInChI=1S/C10H11FN4O.ClH/c11-9-3-7-6(4-13-9)14-10(16)8-5-12-1-2-15(7)8;/h3-4,8,12H,1-2,5H2,(H,14,16);1H/t8-;/m0./s1
InChIKeyCPDWJMGGNWNIGX-QRPNPIFTSA-N
MW258.68 g/mol
LogP0.37
Rot. Bonds

About (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride

(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride (PubChem CID 167438879) has the molecular formula C10H12ClFN4O and a molecular weight of 258.68 g/mol. Its IUPAC name is (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride.

Molecular Properties

Compound Name(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride
PubChem CID167438879
Molecular FormulaC10H12ClFN4O
Molecular Weight258.68 g/mol
Exact Mass258.07
IUPAC Name(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride
SMILESCl.O=C1Nc2cnc(F)cc2N2CCNC[C@@H]12
InChIInChI=1S/C10H11FN4O.ClH/c11-9-3-7-6(4-13-9)14-10(16)8-5-12-1-2-15(7)8;/h3-4,8,12H,1-2,5H2,(H,14,16);1H/t8-;/m0./s1
InChIKeyCPDWJMGGNWNIGX-QRPNPIFTSA-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-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride with MolForge

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Related Compounds

(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride
CID 167438965
8,9-dimethoxy-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 80502449
(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 10017993
7-chloro-9-methyl-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 84634517
(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678913
7,8-dimethyl-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 84626661
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
CID 169133685
6-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 79966197
3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione;hydrochloride
CID 146675737
N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
CID 171471349
(4aS)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133664
3-fluoro-2,8-dimethyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 103594512

Frequently Asked Questions

What is the IUPAC name of (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride?
The IUPAC name of (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride (CID 167438879) is (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride.
What is the SMILES notation for (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride?
The canonical SMILES for (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride is Cl.O=C1Nc2cnc(F)cc2N2CCNC[C@@H]12.
What is the InChIKey of (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride?
The InChIKey is CPDWJMGGNWNIGX-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H11FN4O.ClH/c11-9-3-7-6(4-13-9)14-10(16)8-5-12-1-2-15(7)8;/h3-4,8,12H,1-2,5H2,(H,14,16);1H/t8-;/m0./s1.
What are the key properties of (10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride?
(10S)-4-fluoro-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-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-1,5,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one;hydrochloride is sourced from PubChem (CID 167438879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).