2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

C21H22FN7O — CID 89414644

IUPAC2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCNCc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1
InChIInChI=1S/C21H22FN7O/c1-23-8-12-2-4-13(5-3-12)15-6-14-9-27-29(22)17-7-18(30)24-10-16(19(14)17)20(15)21-25-11-26-28-21/h2-5,7,10-11,15,20,23,27H,6,8-9H2,1H3,(H,24,30)(H,25,26,28)
InChIKeyOCLQCGZWXQBIKQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.69
Rot. Bonds4

About 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (PubChem CID 89414644) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.

Molecular Properties

Compound Name2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
PubChem CID89414644
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCNCc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1
InChIInChI=1S/C21H22FN7O/c1-23-8-12-2-4-13(5-3-12)15-6-14-9-27-29(22)17-7-18(30)24-10-16(19(14)17)20(15)21-25-11-26-28-21/h2-5,7,10-11,15,20,23,27H,6,8-9H2,1H3,(H,24,30)(H,25,26,28)
InChIKeyOCLQCGZWXQBIKQ-UHFFFAOYSA-N
XLogP1.69
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The IUPAC name of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (CID 89414644) is 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.
What is the SMILES notation for 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The canonical SMILES for 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is CNCc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1.
What is the InChIKey of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The InChIKey is OCLQCGZWXQBIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-23-8-12-2-4-13(5-3-12)15-6-14-9-27-29(22)17-7-18(30)24-10-16(19(14)17)20(15)21-25-11-26-28-21/h2-5,7,10-11,15,20,23,27H,6,8-9H2,1H3,(H,24,30)(H,25,26,28).
What are the key properties of 2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one has a molecular weight of 407.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is sourced from PubChem (CID 89414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).