13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione

C18H9FN4O2 — CID 21204489

IUPAC13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
SMILESO=c1c2ccccc2nc2n1cc(F)c1nc3ccccc3c(=O)n12
InChIInChI=1S/C18H9FN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H
InChIKeyLLYYHCKHZMCLJH-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.15
Rot. Bonds

About 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione

13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione (PubChem CID 21204489) has the molecular formula C18H9FN4O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione.

Molecular Properties

Compound Name13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
PubChem CID21204489
Molecular FormulaC18H9FN4O2
Molecular Weight332.29 g/mol
Exact Mass332.07
IUPAC Name13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
SMILESO=c1c2ccccc2nc2n1cc(F)c1nc3ccccc3c(=O)n12
InChIInChI=1S/C18H9FN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H
InChIKeyLLYYHCKHZMCLJH-UHFFFAOYSA-N
XLogP2.15
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione with MolForge

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Related Compounds

13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
CID 21204476
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
14-(4-carbazol-9-ylphenyl)-1,3,10,18-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2,4,6,8,11(16),12,14,17,19,21,23-undecaen-25-one
CID 165126101
6-(3-chlorophenyl)quinazolino[2,1-b]quinazoline-5,12-dione
CID 156863089
6-thiophen-2-ylbenzimidazolo[2,1-b]quinazolin-12-one
CID 132528672
5-methylquinolino[2,1-b]quinazolin-12-one
CID 14666352
6-(4-pyrido[2,3-b]indol-9-ylphenyl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651486
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
8,19-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
CID 59348121
pyrimido[6,1-b]quinazolin-10-one
CID 142486483
9-methylpyrido[2,1-b]quinazolin-11-one
CID 11321767
10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one
CID 164913625

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The IUPAC name of 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione (CID 21204489) is 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione.
What is the SMILES notation for 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The canonical SMILES for 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione is O=c1c2ccccc2nc2n1cc(F)c1nc3ccccc3c(=O)n12.
What is the InChIKey of 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The InChIKey is LLYYHCKHZMCLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H.
What are the key properties of 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione has a molecular weight of 332.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione is sourced from PubChem (CID 21204489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).