1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone

C24H31FN4O2S — CID 10226374

IUPAC1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C24H31FN4O2S/c25-19-5-4-18-2-1-3-21-23(20(18)14-19)27-24(32-21)26-15-17-6-8-29(9-7-17)22(30)16-28-10-12-31-13-11-28/h4-5,14,17H,1-3,6-13,15-16H2,(H,26,27)
InChIKeyYWYJUBVYMHXSOH-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone

1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 10226374) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID10226374
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C24H31FN4O2S/c25-19-5-4-18-2-1-3-21-23(20(18)14-19)27-24(32-21)26-15-17-6-8-29(9-7-17)22(30)16-28-10-12-31-13-11-28/h4-5,14,17H,1-3,6-13,15-16H2,(H,26,27)
InChIKeyYWYJUBVYMHXSOH-UHFFFAOYSA-N
XLogP3.42
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 10226374) is 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is YWYJUBVYMHXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c25-19-5-4-18-2-1-3-21-23(20(18)14-19)27-24(32-21)26-15-17-6-8-29(9-7-17)22(30)16-28-10-12-31-13-11-28/h4-5,14,17H,1-3,6-13,15-16H2,(H,26,27).
What are the key properties of 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 458.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 10226374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).