3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C113H102F9N13O17S4 — CID 160789103

About 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 160789103) has the molecular formula C113H102F9N13O17S4 and a molecular weight of 2213.38 g/mol. Its IUPAC name is 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 160789103
• Molecular Formula: C113H102F9N13O17S4
• Molecular Weight: 2213.38 g/mol
• Exact Mass: 2211.63
• IUPAC Name: 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC(F)(COC2CCOC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC(O)(COC2CC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC2(CC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CN(C2COC2)C1
• InChI: InChI=1S/C30H28F3N3O5S.C29H27F2N3O5S.C27H24F2N4O4S.C27H23F2N3O3S/c31-22-6-5-19-21(25(22)32)14-42-24-4-2-1-3-20(24)26(19)36-16-34(29(39)27-28(38)23(37)7-9-35(27)36)17-11-30(33,12-17)15-41-18-8-10-40-13-18;30-21-8-7-18-20(24(21)31)13-40-23-4-2-1-3-19(23)25(18)34-15-32(16-11-29(38,12-16)14-39-17-5-6-17)28(37)26-27(36)22(35)9-10-33(26)34;28-20-6-5-17-19(23(20)29)13-38-22-4-2-1-3-18(22)24(17)33-14-31(15-9-30(10-15)16-11-37-12-16)27(36)25-26(35)21(34)7-8-32(25)33;28-19-6-5-16-18(22(19)29)13-36-21-4-2-1-3-17(21)23(16)32-14-30(15-11-27(12-15)8-9-27)26(35)24-25(34)20(33)7-10-31(24)32/h1-7,9,17-18,26,38H,8,10-16H2;1-4,7-10,16-17,25,36,38H,5-6,11-15H2;1-8,15-16,24,35H,9-14H2;1-7,10,15,23,34H,8-9,11-14H2/t17?,18?,26-,30?;16?,25-,29?;24-;23-/m0000/s1
• InChIKey: SBPKHCOARAKJTJ-FZGRUJAQSA-N
• XLogP: 15.09
• TPSA: 323.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.38
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 160789103) is 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC(F)(COC2CCOC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC(O)(COC2CC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CC2(CC2)C1.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CN(C2COC2)C1.

What is the InChIKey of 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is SBPKHCOARAKJTJ-FZGRUJAQSA-N. The full InChI is InChI=1S/C30H28F3N3O5S.C29H27F2N3O5S.C27H24F2N4O4S.C27H23F2N3O3S/c31-22-6-5-19-21(25(22)32)14-42-24-4-2-1-3-20(24)26(19)36-16-34(29(39)27-28(38)23(37)7-9-35(27)36)17-11-30(33,12-17)15-41-18-8-10-40-13-18;30-21-8-7-18-20(24(21)31)13-40-23-4-2-1-3-19(23)25(18)34-15-32(16-11-29(38,12-16)14-39-17-5-6-17)28(37)26-27(36)22(35)9-10-33(26)34;28-20-6-5-17-19(23(20)29)13-38-22-4-2-1-3-18(22)24(17)33-14-31(15-9-30(10-15)16-11-37-12-16)27(36)25-26(35)21(34)7-8-32(25)33;28-19-6-5-16-18(22(19)29)13-36-21-4-2-1-3-17(21)23(16)32-14-30(15-11-27(12-15)8-9-27)26(35)24-25(34)20(33)7-10-31(24)32/h1-7,9,17-18,26,38H,8,10-16H2;1-4,7-10,16-17,25,36,38H,5-6,11-15H2;1-8,15-16,24,35H,9-14H2;1-7,10,15,23,34H,8-9,11-14H2/t17?,18?,26-,30?;16?,25-,29?;24-;23-/m0000/s1.

What are the key properties of 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 2213.38 g/mol, XLogP of 15.09, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(cyclopropyloxymethyl)-3-hydroxycyclobutyl]-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[3-fluoro-3-(oxolan-3-yloxymethyl)cyclobutyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[1-(oxetan-3-yl)azetidin-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-spiro[2.3]hexan-5-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 160789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).