N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C40H34F3N5O4S — CID 137384637

About N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 137384637) has the molecular formula C40H34F3N5O4S and a molecular weight of 737.80 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• PubChem CID: 137384637
• Molecular Formula: C40H34F3N5O4S
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.23
• IUPAC Name: N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ncc(F)cc43)cc2)c1N1CC2(CCOCC2)C1
• InChI: InChI=1S/C40H34F3N5O4S/c1-23-4-2-5-28(35(23)47-21-40(22-47)13-16-52-17-14-40)37(49)45-27-10-8-24(9-11-27)39(51)48-15-12-25-18-32(38(50)46-33-29(42)6-3-7-30(33)43)53-36(25)34-31(48)19-26(41)20-44-34/h2-11,18-20H,12-17,21-22H2,1H3,(H,45,49)(H,46,50)
• InChIKey: LJWLYZVMAZUACV-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 137384637) is N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

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

The canonical SMILES for N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ncc(F)cc43)cc2)c1N1CC2(CCOCC2)C1.

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

The InChIKey is LJWLYZVMAZUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N5O4S/c1-23-4-2-5-28(35(23)47-21-40(22-47)13-16-52-17-14-40)37(49)45-27-10-8-24(9-11-27)39(51)48-15-12-25-18-32(38(50)46-33-29(42)6-3-7-30(33)43)53-36(25)34-31(48)19-26(41)20-44-34/h2-11,18-20H,12-17,21-22H2,1H3,(H,45,49)(H,46,50).

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

N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 737.80 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 137384637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).