7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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

C22H24FN7O — CID 89414730

IUPAC7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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
SMILESCN(C)Cc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H24FN7O/c1-29(2)11-13-3-5-14(6-4-13)16-7-15-9-27-30(23)18-8-19(31)24-10-17(20(15)18)21(16)22-25-12-26-28-22/h3-6,8,10,12,16,21,27H,7,9,11H2,1-2H3,(H,24,31)(H,25,26,28)
InChIKeyDFAAYKLWJZGNNF-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.04
Rot. Bonds4

About 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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

7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 89414730) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 Name7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 CID89414730
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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
SMILESCN(C)Cc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1
InChIInChI=1S/C22H24FN7O/c1-29(2)11-13-3-5-14(6-4-13)16-7-15-9-27-30(23)18-8-19(31)24-10-17(20(15)18)21(16)22-25-12-26-28-22/h3-6,8,10,12,16,21,27H,7,9,11H2,1-2H3,(H,24,31)(H,25,26,28)
InChIKeyDFAAYKLWJZGNNF-UHFFFAOYSA-N
XLogP2.04
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.04
H-Bond Donors ≤ 53
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 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 89414730) is 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 CN(C)Cc1ccc(C2CC3=C4C(=CNC(=O)C=C4N(F)NC3)C2c2ncn[nH]2)cc1.
What is the InChIKey of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 DFAAYKLWJZGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-29(2)11-13-3-5-14(6-4-13)16-7-15-9-27-30(23)18-8-19(31)24-10-17(20(15)18)21(16)22-25-12-26-28-22/h3-6,8,10,12,16,21,27H,7,9,11H2,1-2H3,(H,24,31)(H,25,26,28).
What are the key properties of 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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?
7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 421.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-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 89414730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).