(6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C124H175FN16O20 — CID 158706785

About (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 158706785) has the molecular formula C124H175FN16O20 and a molecular weight of 2228.85 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 158706785
• Molecular Formula: C124H175FN16O20
• Molecular Weight: 2228.85 g/mol
• Exact Mass: 2227.32
• IUPAC Name: (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(F)cc2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)c(OC)c2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)cc2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(OC)c2)NCCOc2ccccc2CCCNC1=O
• InChI: InChI=1S/C32H46N4O6.2C31H44N4O5.C30H41FN4O4/c1-6-10-24-30(37)34-16-9-12-23-11-7-8-13-26(23)42-18-17-33-25(31(38)36-29(21(2)3)32(39)35-24)19-22-14-15-27(40-4)28(20-22)41-5;1-5-10-25-29(36)33-16-9-13-23-12-6-7-15-27(23)40-18-17-32-26(20-22-11-8-14-24(19-22)39-4)30(37)35-28(21(2)3)31(38)34-25;1-5-9-25-29(36)33-17-8-11-23-10-6-7-12-27(23)40-19-18-32-26(20-22-13-15-24(39-4)16-14-22)30(37)35-28(21(2)3)31(38)34-25;1-4-8-24-28(36)33-16-7-10-22-9-5-6-11-26(22)39-18-17-32-25(19-21-12-14-23(31)15-13-21)29(37)35-27(20(2)3)30(38)34-24/h7-8,11,13-15,20-21,24-25,29,33H,6,9-10,12,16-19H2,1-5H3,(H,34,37)(H,35,39)(H,36,38);6-8,11-12,14-15,19,21,25-26,28,32H,5,9-10,13,16-18,20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37);6-7,10,12-16,21,25-26,28,32H,5,8-9,11,17-20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37);5-6,9,11-15,20,24-25,27,32H,4,7-8,10,16-19H2,1-3H3,(H,33,36)(H,34,38)(H,35,37)/t24-,25+,29+;2*25-,26+,28+;24-,25+,27+/m0000/s1
• InChIKey: IIFBTRLUEUOTAG-AYOMSOJOSA-N
• XLogP: 11.19
• TPSA: 471.16 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.85
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 158706785) is (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(F)cc2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)c(OC)c2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)cc2)NCCOc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(OC)c2)NCCOc2ccccc2CCCNC1=O.

What is the InChIKey of (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is IIFBTRLUEUOTAG-AYOMSOJOSA-N. The full InChI is InChI=1S/C32H46N4O6.2C31H44N4O5.C30H41FN4O4/c1-6-10-24-30(37)34-16-9-12-23-11-7-8-13-26(23)42-18-17-33-25(31(38)36-29(21(2)3)32(39)35-24)19-22-14-15-27(40-4)28(20-22)41-5;1-5-10-25-29(36)33-16-9-13-23-12-6-7-15-27(23)40-18-17-32-26(20-22-11-8-14-24(19-22)39-4)30(37)35-28(21(2)3)31(38)34-25;1-5-9-25-29(36)33-17-8-11-23-10-6-7-12-27(23)40-19-18-32-26(20-22-13-15-24(39-4)16-14-22)30(37)35-28(21(2)3)31(38)34-25;1-4-8-24-28(36)33-16-7-10-22-9-5-6-11-26(22)39-18-17-32-25(19-21-12-14-23(31)15-13-21)29(37)35-27(20(2)3)30(38)34-24/h7-8,11,13-15,20-21,24-25,29,33H,6,9-10,12,16-19H2,1-5H3,(H,34,37)(H,35,39)(H,36,38);6-8,11-12,14-15,19,21,25-26,28,32H,5,9-10,13,16-18,20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37);6-7,10,12-16,21,25-26,28,32H,5,8-9,11,17-20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37);5-6,9,11-15,20,24-25,27,32H,4,7-8,10,16-19H2,1-3H3,(H,33,36)(H,34,38)(H,35,37)/t24-,25+,29+;2*25-,26+,28+;24-,25+,27+/m0000/s1.

What are the key properties of (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 2228.85 g/mol, XLogP of 11.19, 24 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 158706785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).