8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H16F2N4 — CID 19606097

IUPAC8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(CC2(Cc3ccnc(F)c3)c3cccnc3-c3cccnc32)ccn1
InChIInChI=1S/C23H16F2N4/c24-19-11-15(5-9-26-19)13-23(14-16-6-10-27-20(25)12-16)18-4-2-7-28-21(18)17-3-1-8-29-22(17)23/h1-12H,13-14H2
InChIKeyPMHMNKRODWIZCK-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.30
Rot. Bonds4

About 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 19606097) has the molecular formula C23H16F2N4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID19606097
Molecular FormulaC23H16F2N4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(CC2(Cc3ccnc(F)c3)c3cccnc3-c3cccnc32)ccn1
InChIInChI=1S/C23H16F2N4/c24-19-11-15(5-9-26-19)13-23(14-16-6-10-27-20(25)12-16)18-4-2-7-28-21(18)17-3-1-8-29-22(17)23/h1-12H,13-14H2
InChIKeyPMHMNKRODWIZCK-UHFFFAOYSA-N
XLogP4.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluoro-4-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)indeno[1,2-b]pyridine
CID 10546928
5,5-bis[(2-fluoro-4-pyridinyl)methyl]-7-iodoindeno[1,2-b]pyridine
CID 19606096
2-fluoro-4-[[9-(pyridin-4-ylmethyl)fluoren-9-yl]methyl]pyridine
CID 19606110
9,9-bis[(2-fluoro-4-pyridinyl)methyl]fluoren-1-amine
CID 18921574
10,10-bis[2-(2-fluoro-4-pyridinyl)ethyl]anthracen-9-one
CID 70266316
9,9-bis[2-(2-fluoro-4-pyridinyl)ethyl]fluoren-1-amine
CID 67756206
4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 67569582
5,5-dichloroindeno[1,2-b]pyridine
CID 714437
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide
CID 158527976
4-(bromomethyl)-2-fluoropyridine;hydrochloride
CID 23070684
2-fluoro-4-[[5-[(2-fluoro-4-pyridinyl)methyl]inden-5-yl]methyl]pyridine
CID 54563568
8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 54497503

Frequently Asked Questions

What is the IUPAC name of 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 19606097) is 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1cc(CC2(Cc3ccnc(F)c3)c3cccnc3-c3cccnc32)ccn1.
What is the InChIKey of 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is PMHMNKRODWIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4/c24-19-11-15(5-9-26-19)13-23(14-16-6-10-27-20(25)12-16)18-4-2-7-28-21(18)17-3-1-8-29-22(17)23/h1-12H,13-14H2.
What are the key properties of 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 386.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis[(2-fluoro-4-pyridinyl)methyl]-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 19606097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).