4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C23H21FN4O — CID 10862033

IUPAC4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CCc1ccccc1)CC2
InChIInChI=1S/C23H21FN4O/c24-19-9-5-4-8-17(19)21-15-28-22(25-21)18-14-27(13-11-20(18)26-23(28)29)12-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,26,29)
InChIKeyUALAJNVQEVLARC-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.43
Rot. Bonds4

About 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10862033) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10862033
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CCc1ccccc1)CC2
InChIInChI=1S/C23H21FN4O/c24-19-9-5-4-8-17(19)21-15-28-22(25-21)18-14-27(13-11-20(18)26-23(28)29)12-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,26,29)
InChIKeyUALAJNVQEVLARC-UHFFFAOYSA-N
XLogP3.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10862033) is 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CCc1ccccc1)CC2.
What is the InChIKey of 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is UALAJNVQEVLARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-19-9-5-4-8-17(19)21-15-28-22(25-21)18-14-27(13-11-20(18)26-23(28)29)12-10-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,26,29).
What are the key properties of 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 388.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10862033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).