N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

C20H18F2N2OS — CID 59737977

IUPACN-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESCOc1cccc2c1CCCc1nc(NCc3c(F)cccc3F)sc1-2
InChIInChI=1S/C20H18F2N2OS/c1-25-18-10-3-6-13-12(18)5-2-9-17-19(13)26-20(24-17)23-11-14-15(21)7-4-8-16(14)22/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,23,24)
InChIKeyCDYRXVSTZCAHKO-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.20
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (PubChem CID 59737977) has the molecular formula C20H18F2N2OS and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
PubChem CID59737977
Molecular FormulaC20H18F2N2OS
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC NameN-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESCOc1cccc2c1CCCc1nc(NCc3c(F)cccc3F)sc1-2
InChIInChI=1S/C20H18F2N2OS/c1-25-18-10-3-6-13-12(18)5-2-9-17-19(13)26-20(24-17)23-11-14-15(21)7-4-8-16(14)22/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,23,24)
InChIKeyCDYRXVSTZCAHKO-UHFFFAOYSA-N
XLogP5.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (CID 59737977) is N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is COc1cccc2c1CCCc1nc(NCc3c(F)cccc3F)sc1-2.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The InChIKey is CDYRXVSTZCAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2OS/c1-25-18-10-3-6-13-12(18)5-2-9-17-19(13)26-20(24-17)23-11-14-15(21)7-4-8-16(14)22/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,23,24).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine has a molecular weight of 372.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is sourced from PubChem (CID 59737977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).