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;methane;methanol

C41H68FN3O3S — CID 145428846

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;methane;methanol
SMILESC.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.CO
InChIInChI=1S/C39H60FN3O2S.CH4O.CH4/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;1-2;/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3;2H,1H3;1H4/t30-,31?,32+,34-,35?,37-,38-,39+;;/m0../s1
InChIKeyBBTWSOVCRUBIKL-QVCVBUBPSA-N
MW702.08 g/mol
LogP7.56
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;methane;methanol

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;methane;methanol (PubChem CID 145428846) has the molecular formula C41H68FN3O3S and a molecular weight of 702.08 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;methane;methanol.

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;methane;methanol
PubChem CID145428846
Molecular FormulaC41H68FN3O3S
Molecular Weight702.08 g/mol
Exact Mass701.50
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;methane;methanol
SMILESC.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.CO
InChIInChI=1S/C39H60FN3O2S.CH4O.CH4/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;1-2;/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3;2H,1H3;1H4/t30-,31?,32+,34-,35?,37-,38-,39+;;/m0../s1
InChIKeyBBTWSOVCRUBIKL-QVCVBUBPSA-N
XLogP7.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.08
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;methane;methanol 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;methane;methanol?
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;methane;methanol (CID 145428846) 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;methane;methanol.
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;methane;methanol?
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;methane;methanol is C.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.CO.
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;methane;methanol?
The InChIKey is BBTWSOVCRUBIKL-QVCVBUBPSA-N. The full InChI is InChI=1S/C39H60FN3O2S.CH4O.CH4/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;1-2;/h8-9,25-26,30-32,34-35,41H,5-7,10-24,27H2,1-4H3;2H,1H3;1H4/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;methane;methanol?
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;methane;methanol has a molecular weight of 702.08 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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;methane;methanol is sourced from PubChem (CID 145428846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).