2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one

C22H22F2N4O2 — CID 175006120

IUPAC2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one
SMILESO=C1C=C2C(F)=NC3=C2C(CN1)CC(c1ccc(F)c(C(=O)N2CCNCC2)c1)C3
InChIInChI=1S/C22H22F2N4O2/c23-17-2-1-12(8-15(17)22(30)28-5-3-25-4-6-28)13-7-14-11-26-19(29)10-16-20(14)18(9-13)27-21(16)24/h1-2,8,10,13-14,25H,3-7,9,11H2,(H,26,29)
InChIKeyIWLLMLIGRLRXHT-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds2

About 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one

2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one (PubChem CID 175006120) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one.

Molecular Properties

Compound Name2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one
PubChem CID175006120
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one
SMILESO=C1C=C2C(F)=NC3=C2C(CN1)CC(c1ccc(F)c(C(=O)N2CCNCC2)c1)C3
InChIInChI=1S/C22H22F2N4O2/c23-17-2-1-12(8-15(17)22(30)28-5-3-25-4-6-28)13-7-14-11-26-19(29)10-16-20(14)18(9-13)27-21(16)24/h1-2,8,10,13-14,25H,3-7,9,11H2,(H,26,29)
InChIKeyIWLLMLIGRLRXHT-UHFFFAOYSA-N
XLogP2.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one?
The IUPAC name of 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one (CID 175006120) is 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one.
What is the SMILES notation for 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one?
The canonical SMILES for 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one is O=C1C=C2C(F)=NC3=C2C(CN1)CC(c1ccc(F)c(C(=O)N2CCNCC2)c1)C3.
What is the InChIKey of 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one?
The InChIKey is IWLLMLIGRLRXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-17-2-1-12(8-15(17)22(30)28-5-3-25-4-6-28)13-7-14-11-26-19(29)10-16-20(14)18(9-13)27-21(16)24/h1-2,8,10,13-14,25H,3-7,9,11H2,(H,26,29).
What are the key properties of 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one?
2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one has a molecular weight of 412.44 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one is sourced from PubChem (CID 175006120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).