2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H16ClF2N3O2 — CID 58890841

IUPAC2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(F)(F)c1ccc(Cl)c(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-22(24,25)12-5-6-15(23)14(11-12)17-7-8-18(30-17)20-27-16-4-2-3-13-19(16)28(20)10-9-26-21(13)29/h2-8,11H,9-10H2,1H3,(H,26,29)
InChIKeyMASGXNHKECBKEO-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.47
Rot. Bonds3

About 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 58890841) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID58890841
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(F)(F)c1ccc(Cl)c(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1
InChIInChI=1S/C22H16ClF2N3O2/c1-22(24,25)12-5-6-15(23)14(11-12)17-7-8-18(30-17)20-27-16-4-2-3-13-19(16)28(20)10-9-26-21(13)29/h2-8,11H,9-10H2,1H3,(H,26,29)
InChIKeyMASGXNHKECBKEO-UHFFFAOYSA-N
XLogP5.47
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 58890841) is 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(F)(F)c1ccc(Cl)c(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.
What is the InChIKey of 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is MASGXNHKECBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c1-22(24,25)12-5-6-15(23)14(11-12)17-7-8-18(30-17)20-27-16-4-2-3-13-19(16)28(20)10-9-26-21(13)29/h2-8,11H,9-10H2,1H3,(H,26,29).
What are the key properties of 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 427.84 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 58890841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).