2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one

C21H20FN7O — CID 89414622

IUPAC2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
SMILESCNCc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C21H20FN7O/c1-23-8-12-2-4-13(5-3-12)16-6-14-9-27-29(22)17-7-15(30)10-24-20(18(14)17)19(16)21-25-11-26-28-21/h2-7,9,11,16,19,23-24H,8,10H2,1H3,(H,25,26,28)
InChIKeyZCJLFBKCSDKYTM-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.83
Rot. Bonds4

About 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one

2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one (PubChem CID 89414622) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one.

Molecular Properties

Compound Name2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
PubChem CID89414622
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
SMILESCNCc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1
InChIInChI=1S/C21H20FN7O/c1-23-8-12-2-4-13(5-3-12)16-6-14-9-27-29(22)17-7-15(30)10-24-20(18(14)17)19(16)21-25-11-26-28-21/h2-7,9,11,16,19,23-24H,8,10H2,1H3,(H,25,26,28)
InChIKeyZCJLFBKCSDKYTM-UHFFFAOYSA-N
XLogP1.83
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The IUPAC name of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one (CID 89414622) is 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one.
What is the SMILES notation for 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The canonical SMILES for 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one is CNCc1ccc(C2C=C3C=NN(F)C4=CC(=O)CNC(=C34)C2c2ncn[nH]2)cc1.
What is the InChIKey of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
The InChIKey is ZCJLFBKCSDKYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-23-8-12-2-4-13(5-3-12)16-6-14-9-27-29(22)17-7-15(30)10-24-20(18(14)17)19(16)21-25-11-26-28-21/h2-7,9,11,16,19,23-24H,8,10H2,1H3,(H,25,26,28).
What are the key properties of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one?
2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one has a molecular weight of 405.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one is sourced from PubChem (CID 89414622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).