N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine

C19H18FNOS — CID 11688450

IUPACN-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine
SMILESCCNCC1CC2=C(O1)c1cc(F)ccc1Sc1ccccc12
InChIInChI=1S/C19H18FNOS/c1-2-21-11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,21H,2,10-11H2,1H3
InChIKeyQAAGLENKMFJEOW-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.56
Rot. Bonds3

About N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine

N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine (PubChem CID 11688450) has the molecular formula C19H18FNOS and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine
PubChem CID11688450
Molecular FormulaC19H18FNOS
Molecular Weight327.42 g/mol
Exact Mass327.11
IUPAC NameN-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine
SMILESCCNCC1CC2=C(O1)c1cc(F)ccc1Sc1ccccc12
InChIInChI=1S/C19H18FNOS/c1-2-21-11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,21H,2,10-11H2,1H3
InChIKeyQAAGLENKMFJEOW-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine?
The IUPAC name of N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine (CID 11688450) is N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine is CCNCC1CC2=C(O1)c1cc(F)ccc1Sc1ccccc12.
What is the InChIKey of N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine?
The InChIKey is QAAGLENKMFJEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNOS/c1-2-21-11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,21H,2,10-11H2,1H3.
What are the key properties of N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine?
N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine has a molecular weight of 327.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine is sourced from PubChem (CID 11688450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).