ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one

C16H22FN3O — CID 177208495

IUPACethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one
SMILESCC.CN1CCC2C(C1)c1c(F)ccc3c1N2CC(=O)N3
InChIInChI=1S/C14H16FN3O.C2H6/c1-17-5-4-11-8(6-17)13-9(15)2-3-10-14(13)18(11)7-12(19)16-10;1-2/h2-3,8,11H,4-7H2,1H3,(H,16,19);1-2H3
InChIKeyQCNLHDFDQVWPHF-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.41
Rot. Bonds

About ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one

ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one (PubChem CID 177208495) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one.

Molecular Properties

Compound Nameethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one
PubChem CID177208495
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Nameethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one
SMILESCC.CN1CCC2C(C1)c1c(F)ccc3c1N2CC(=O)N3
InChIInChI=1S/C14H16FN3O.C2H6/c1-17-5-4-11-8(6-17)13-9(15)2-3-10-14(13)18(11)7-12(19)16-10;1-2/h2-3,8,11H,4-7H2,1H3,(H,16,19);1-2H3
InChIKeyQCNLHDFDQVWPHF-UHFFFAOYSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one?
The IUPAC name of ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one (CID 177208495) is ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one.
What is the SMILES notation for ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one?
The canonical SMILES for ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one is CC.CN1CCC2C(C1)c1c(F)ccc3c1N2CC(=O)N3.
What is the InChIKey of ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one?
The InChIKey is QCNLHDFDQVWPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O.C2H6/c1-17-5-4-11-8(6-17)13-9(15)2-3-10-14(13)18(11)7-12(19)16-10;1-2/h2-3,8,11H,4-7H2,1H3,(H,16,19);1-2H3.
What are the key properties of ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one?
ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one has a molecular weight of 291.37 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one is sourced from PubChem (CID 177208495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).