N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

C22H17F2N3OS — CID 58164910

IUPACN-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESFc1cccc(F)c1CNc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2
InChIInChI=1S/C22H17F2N3OS/c23-17-7-3-8-18(24)16(17)10-26-22-27-19-9-2-4-13-14(20-11-25-12-28-20)5-1-6-15(13)21(19)29-22/h1,3,5-8,11-12H,2,4,9-10H2,(H,26,27)
InChIKeyNZNJNTDALLRGFE-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.84
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (PubChem CID 58164910) has the molecular formula C22H17F2N3OS and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
PubChem CID58164910
Molecular FormulaC22H17F2N3OS
Molecular Weight409.46 g/mol
Exact Mass409.11
IUPAC NameN-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESFc1cccc(F)c1CNc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2
InChIInChI=1S/C22H17F2N3OS/c23-17-7-3-8-18(24)16(17)10-26-22-27-19-9-2-4-13-14(20-11-25-12-28-20)5-1-6-15(13)21(19)29-22/h1,3,5-8,11-12H,2,4,9-10H2,(H,26,27)
InChIKeyNZNJNTDALLRGFE-UHFFFAOYSA-N
XLogP5.84
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (CID 58164910) is N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is Fc1cccc(F)c1CNc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The InChIKey is NZNJNTDALLRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS/c23-17-7-3-8-18(24)16(17)10-26-22-27-19-9-2-4-13-14(20-11-25-12-28-20)5-1-6-15(13)21(19)29-22/h1,3,5-8,11-12H,2,4,9-10H2,(H,26,27).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine has a molecular weight of 409.46 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is sourced from PubChem (CID 58164910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).