11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

C25H27FN4O — CID 53340717

IUPAC11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCN(C)Cc1ccc(C2NC3CCCc4c3c(n[nH]c4=O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O/c1-30(2)14-15-6-8-17(9-7-15)23-21(16-10-12-18(26)13-11-16)24-22-19(25(31)29-28-24)4-3-5-20(22)27-23/h6-13,20-21,23,27H,3-5,14H2,1-2H3,(H,29,31)
InChIKeyIAKIECRCPBVAHH-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.82
Rot. Bonds4

About 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (PubChem CID 53340717) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.

Molecular Properties

Compound Name11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
PubChem CID53340717
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCN(C)Cc1ccc(C2NC3CCCc4c3c(n[nH]c4=O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O/c1-30(2)14-15-6-8-17(9-7-15)23-21(16-10-12-18(26)13-11-16)24-22-19(25(31)29-28-24)4-3-5-20(22)27-23/h6-13,20-21,23,27H,3-5,14H2,1-2H3,(H,29,31)
InChIKeyIAKIECRCPBVAHH-UHFFFAOYSA-N
XLogP3.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (CID 53340717) is 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.
What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is CN(C)Cc1ccc(C2NC3CCCc4c3c(n[nH]c4=O)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The InChIKey is IAKIECRCPBVAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-30(2)14-15-6-8-17(9-7-15)23-21(16-10-12-18(26)13-11-16)24-22-19(25(31)29-28-24)4-3-5-20(22)27-23/h6-13,20-21,23,27H,3-5,14H2,1-2H3,(H,29,31).
What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one has a molecular weight of 418.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is sourced from PubChem (CID 53340717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).