(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C129H178F6N18O16 — CID 157362016

About (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 157362016) has the molecular formula C129H178F6N18O16 and a molecular weight of 2350.94 g/mol. Its IUPAC name is (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 157362016
• Molecular Formula: C129H178F6N18O16
• Molecular Weight: 2350.94 g/mol
• Exact Mass: 2349.36
• IUPAC Name: (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(F)c2)N[C@@H](C)COc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC1CCNC(=O)[C@H](CC2CC2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc21.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)N[C@@H](C(C)C)COc2ccccc2CCCNC1=O
• InChI: InChI=1S/C33H44F3N5O4.C33H47FN4O4.C32H43FN4O4.C31H44FN5O4/c1-22(2)29-32(44)39-27(21-41-16-5-6-17-41)30(42)38-14-8-11-24-10-3-4-13-28(24)45-18-15-37-26(31(43)40-29)20-23-9-7-12-25(19-23)33(34,35)36;1-6-11-26-31(39)35-17-10-14-24-13-7-8-16-29(24)42-20-28(21(2)3)36-27(19-23-12-9-15-25(34)18-23)32(40)38-30(22(4)5)33(41)37-26;1-20(2)29-32(40)36-27(18-22-11-12-22)30(38)35-14-13-21(3)25-9-4-5-10-28(25)41-16-15-34-26(31(39)37-29)19-23-7-6-8-24(33)17-23;1-20(2)28-31(40)35-26(18-37(4)5)29(38)33-15-9-12-23-11-6-7-14-27(23)41-19-21(3)34-25(30(39)36-28)17-22-10-8-13-24(32)16-22/h3-4,7,9-10,12-13,19,22,26-27,29,37H,5-6,8,11,14-18,20-21H2,1-2H3,(H,38,42)(H,39,44)(H,40,43);7-9,12-13,15-16,18,21-22,26-28,30,36H,6,10-11,14,17,19-20H2,1-5H3,(H,35,39)(H,37,41)(H,38,40);4-10,17,20-22,26-27,29,34H,11-16,18-19H2,1-3H3,(H,35,38)(H,36,40)(H,37,39);6-8,10-11,13-14,16,20-21,25-26,28,34H,9,12,15,17-19H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t26-,27+,29-;26-,27+,28+,30+;21?,26-,27+,29-;21-,25+,26-,28+/m1010/s1
• InChIKey: BITBYFRNEGNZHT-QNDJJHQZSA-N
• XLogP: 12.48
• TPSA: 440.72 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2350.94
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 157362016) is (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(F)c2)N[C@@H](C)COc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC1CCNC(=O)[C@H](CC2CC2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc21.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)N[C@@H](C(C)C)COc2ccccc2CCCNC1=O.

What is the InChIKey of (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is BITBYFRNEGNZHT-QNDJJHQZSA-N. The full InChI is InChI=1S/C33H44F3N5O4.C33H47FN4O4.C32H43FN4O4.C31H44FN5O4/c1-22(2)29-32(44)39-27(21-41-16-5-6-17-41)30(42)38-14-8-11-24-10-3-4-13-28(24)45-18-15-37-26(31(43)40-29)20-23-9-7-12-25(19-23)33(34,35)36;1-6-11-26-31(39)35-17-10-14-24-13-7-8-16-29(24)42-20-28(21(2)3)36-27(19-23-12-9-15-25(34)18-23)32(40)38-30(22(4)5)33(41)37-26;1-20(2)29-32(40)36-27(18-22-11-12-22)30(38)35-14-13-21(3)25-9-4-5-10-28(25)41-16-15-34-26(31(39)37-29)19-23-7-6-8-24(33)17-23;1-20(2)28-31(40)35-26(18-37(4)5)29(38)33-15-9-12-23-11-6-7-14-27(23)41-19-21(3)34-25(30(39)36-28)17-22-10-8-13-24(32)16-22/h3-4,7,9-10,12-13,19,22,26-27,29,37H,5-6,8,11,14-18,20-21H2,1-2H3,(H,38,42)(H,39,44)(H,40,43);7-9,12-13,15-16,18,21-22,26-28,30,36H,6,10-11,14,17,19-20H2,1-5H3,(H,35,39)(H,37,41)(H,38,40);4-10,17,20-22,26-27,29,34H,11-16,18-19H2,1-3H3,(H,35,38)(H,36,40)(H,37,39);6-8,10-11,13-14,16,20-21,25-26,28,34H,9,12,15,17-19H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t26-,27+,29-;26-,27+,28+,30+;21?,26-,27+,29-;21-,25+,26-,28+/m1010/s1.

What are the key properties of (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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 2350.94 g/mol, XLogP of 12.48, 21 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(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)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-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 157362016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).