ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

C38H44FN5O5S — CID 142511864

About ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (PubChem CID 142511864) has the molecular formula C38H44FN5O5S and a molecular weight of 701.87 g/mol. Its IUPAC name is ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
• PubChem CID: 142511864
• Molecular Formula: C38H44FN5O5S
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.30
• IUPAC Name: ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
• SMILES: CC.CC.COC(=O)c1cc2c(s1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc(C)cnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C34H32FN5O5S.2C2H6/c1-20-13-25(30(37-16-20)39-18-34(19-39)8-11-45-12-9-34)31(41)38-24-5-3-21(4-6-24)32(42)40-10-7-22-14-27(33(43)44-2)46-29(22)28-26(40)15-23(35)17-36-28;2*1-2/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,38,41);2*1-2H3
• InChIKey: DSYGLHIEMVNMCQ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?

The IUPAC name of ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (CID 142511864) is ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.

What is the SMILES notation for ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?

The canonical SMILES for ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is CC.CC.COC(=O)c1cc2c(s1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc(C)cnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?

The InChIKey is DSYGLHIEMVNMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5S.2C2H6/c1-20-13-25(30(37-16-20)39-18-34(19-39)8-11-45-12-9-34)31(41)38-24-5-3-21(4-6-24)32(42)40-10-7-22-14-27(33(43)44-2)46-29(22)28-26(40)15-23(35)17-36-28;2*1-2/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,38,41);2*1-2H3.

What are the key properties of ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?

ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate has a molecular weight of 701.87 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 12-fluoro-9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is sourced from PubChem (CID 142511864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).