2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde

C39H60FN3O2S — CID 145428847

IUPAC2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]3(C)C4CC[C@@]5(CNCCCN6CCS(=O)CC6)CCC[C@@H]5[C@H]4CCC3[C@@]2(C)CCN1c1ccc(C=O)c(F)c1
InChIInChI=1S/C39H60FN3O2S/c1-36(2)34-13-15-37(3)31-12-16-39(27-41-18-6-19-42-21-23-46(45)24-22-42)14-5-7-32(39)30(31)10-11-35(37)38(34,4)17-20-43(36)29-9-8-28(26-44)33(40)25-29/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3/t30-,31?,32+,34-,35?,37-,38-,39+/m0/s1
InChIKeyGKFQWALIUCMGEM-CSKXYWDZSA-N
MW653.99 g/mol
LogP7.32
Rot. Bonds8

About 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde

2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde (PubChem CID 145428847) has the molecular formula C39H60FN3O2S and a molecular weight of 653.99 g/mol. Its IUPAC name is 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde
PubChem CID145428847
Molecular FormulaC39H60FN3O2S
Molecular Weight653.99 g/mol
Exact Mass653.44
IUPAC Name2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]3(C)C4CC[C@@]5(CNCCCN6CCS(=O)CC6)CCC[C@@H]5[C@H]4CCC3[C@@]2(C)CCN1c1ccc(C=O)c(F)c1
InChIInChI=1S/C39H60FN3O2S/c1-36(2)34-13-15-37(3)31-12-16-39(27-41-18-6-19-42-21-23-46(45)24-22-42)14-5-7-32(39)30(31)10-11-35(37)38(34,4)17-20-43(36)29-9-8-28(26-44)33(40)25-29/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3/t30-,31?,32+,34-,35?,37-,38-,39+/m0/s1
InChIKeyGKFQWALIUCMGEM-CSKXYWDZSA-N
XLogP7.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.99
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde?
The IUPAC name of 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde (CID 145428847) is 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde is CC1(C)[C@@H]2CC[C@@]3(C)C4CC[C@@]5(CNCCCN6CCS(=O)CC6)CCC[C@@H]5[C@H]4CCC3[C@@]2(C)CCN1c1ccc(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde?
The InChIKey is GKFQWALIUCMGEM-CSKXYWDZSA-N. The full InChI is InChI=1S/C39H60FN3O2S/c1-36(2)34-13-15-37(3)31-12-16-39(27-41-18-6-19-42-21-23-46(45)24-22-42)14-5-7-32(39)30(31)10-11-35(37)38(34,4)17-20-43(36)29-9-8-28(26-44)33(40)25-29/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3/t30-,31?,32+,34-,35?,37-,38-,39+/m0/s1.
What are the key properties of 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde?
2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde has a molecular weight of 653.99 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde is sourced from PubChem (CID 145428847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).