ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine

C29H38FN3O4S — CID 171831143

About ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine

ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine (PubChem CID 171831143) has the molecular formula C29H38FN3O4S and a molecular weight of 543.71 g/mol. Its IUPAC name is ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine.

Molecular Properties

• Compound Name: ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
• PubChem CID: 171831143
• Molecular Formula: C29H38FN3O4S
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
• SMILES: CC.CC(C)SCCN.Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
• InChI: InChI=1S/C22H19FN2O4.C5H13NS.C2H6/c1-10-6-18-20-14(8-25(18)21(26)15(10)9-29-22(27)28)13-5-3-4-12-11(2)16(23)7-17(24-20)19(12)13;1-5(2)7-4-3-6;1-2/h6-7H,3-5,8-9H2,1-2H3,(H,27,28);5H,3-4,6H2,1-2H3;1-2H3
• InChIKey: HUKBOYIYNGTKKY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine?

The IUPAC name of ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine (CID 171831143) is ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine.

What is the SMILES notation for ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine?

The canonical SMILES for ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine is CC.CC(C)SCCN.Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.

What is the InChIKey of ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine?

The InChIKey is HUKBOYIYNGTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4.C5H13NS.C2H6/c1-10-6-18-20-14(8-25(18)21(26)15(10)9-29-22(27)28)13-5-3-4-12-11(2)16(23)7-17(24-20)19(12)13;1-5(2)7-4-3-6;1-2/h6-7H,3-5,8-9H2,1-2H3,(H,27,28);5H,3-4,6H2,1-2H3;1-2H3.

What are the key properties of ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine?

ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine has a molecular weight of 543.71 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine is sourced from PubChem (CID 171831143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).