2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol

C18H26FN3OS — CID 89302994

IUPAC2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol
SMILESC=C(C)NC(SCc1ncccc1O)C(=C)C(CN)C/C=C(\C)F
InChIInChI=1S/C18H26FN3OS/c1-12(2)22-18(14(4)15(10-20)8-7-13(3)19)24-11-16-17(23)6-5-9-21-16/h5-7,9,15,18,22-23H,1,4,8,10-11,20H2,2-3H3/b13-7+
InChIKeyOGRFUCIUWLOROK-NTUHNPAUSA-N
MW351.49 g/mol
LogP3.86
Rot. Bonds10

About 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol

2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol (PubChem CID 89302994) has the molecular formula C18H26FN3OS and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol
PubChem CID89302994
Molecular FormulaC18H26FN3OS
Molecular Weight351.49 g/mol
Exact Mass351.18
IUPAC Name2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol
SMILESC=C(C)NC(SCc1ncccc1O)C(=C)C(CN)C/C=C(\C)F
InChIInChI=1S/C18H26FN3OS/c1-12(2)22-18(14(4)15(10-20)8-7-13(3)19)24-11-16-17(23)6-5-9-21-16/h5-7,9,15,18,22-23H,1,4,8,10-11,20H2,2-3H3/b13-7+
InChIKeyOGRFUCIUWLOROK-NTUHNPAUSA-N
XLogP3.86
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol?
The IUPAC name of 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol (CID 89302994) is 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol.
What is the SMILES notation for 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol?
The canonical SMILES for 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol is C=C(C)NC(SCc1ncccc1O)C(=C)C(CN)C/C=C(\C)F.
What is the InChIKey of 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol?
The InChIKey is OGRFUCIUWLOROK-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H26FN3OS/c1-12(2)22-18(14(4)15(10-20)8-7-13(3)19)24-11-16-17(23)6-5-9-21-16/h5-7,9,15,18,22-23H,1,4,8,10-11,20H2,2-3H3/b13-7+.
What are the key properties of 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol?
2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol has a molecular weight of 351.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(aminomethyl)-6-fluoro-2-methylidene-1-(prop-1-en-2-ylamino)hept-5-enyl]sulfanylmethyl]pyridin-3-ol is sourced from PubChem (CID 89302994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).