(4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C93H128ClF6N15O15 — CID 161182691

About (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 161182691) has the molecular formula C93H128ClF6N15O15 and a molecular weight of 1845.58 g/mol. Its IUPAC name is (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 161182691
• Molecular Formula: C93H128ClF6N15O15
• Molecular Weight: 1845.58 g/mol
• Exact Mass: 1843.93
• IUPAC Name: (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
• InChI: InChI=1S/C31H43ClFN5O5.C31H42F3N5O5.C31H43F2N5O5/c1-18(2)27-31(42)36-25(16-38(4)5)29(40)34-13-7-9-21-8-6-10-23(33)28(21)43-17-19(3)35-24(30(41)37-27)15-20-11-12-26(39)22(32)14-20;1-17(2)26-31(43)37-25(15-39(4)5)29(41)35-11-7-9-20-8-6-10-21(32)28(20)44-16-18(3)36-24(30(42)38-26)14-19-12-22(33)27(40)23(34)13-19;1-18(2)27-31(42)36-25(16-38(4)5)29(40)34-13-7-9-21-8-6-10-22(32)28(21)43-17-19(3)35-24(30(41)37-27)15-20-11-12-26(39)23(33)14-20/h6,8,10-12,14,18-19,24-25,27,35,39H,7,9,13,15-17H2,1-5H3,(H,34,40)(H,36,42)(H,37,41);6,8,10,12-13,17-18,24-26,36,40H,7,9,11,14-16H2,1-5H3,(H,35,41)(H,37,43)(H,38,42);6,8,10-12,14,18-19,24-25,27,35,39H,7,9,13,15-17H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t19-,24+,25-,27+;18-,24+,25-,26+;19-,24+,25-,27+/m000/s1
• InChIKey: USRGTEQVPXYGHO-NKBBBAATSA-N
• XLogP: 6.32
• TPSA: 396.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 161182691) is (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.

What is the InChIKey of (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is USRGTEQVPXYGHO-NKBBBAATSA-N. The full InChI is InChI=1S/C31H43ClFN5O5.C31H42F3N5O5.C31H43F2N5O5/c1-18(2)27-31(42)36-25(16-38(4)5)29(40)34-13-7-9-21-8-6-10-23(33)28(21)43-17-19(3)35-24(30(41)37-27)15-20-11-12-26(39)22(32)14-20;1-17(2)26-31(43)37-25(15-39(4)5)29(41)35-11-7-9-20-8-6-10-21(32)28(20)44-16-18(3)36-24(30(42)38-26)14-19-12-22(33)27(40)23(34)13-19;1-18(2)27-31(42)36-25(16-38(4)5)29(40)34-13-7-9-21-8-6-10-22(32)28(21)43-17-19(3)35-24(30(41)37-27)15-20-11-12-26(39)23(33)14-20/h6,8,10-12,14,18-19,24-25,27,35,39H,7,9,13,15-17H2,1-5H3,(H,34,40)(H,36,42)(H,37,41);6,8,10,12-13,17-18,24-26,36,40H,7,9,11,14-16H2,1-5H3,(H,35,41)(H,37,43)(H,38,42);6,8,10-12,14,18-19,24-25,27,35,39H,7,9,13,15-17H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t19-,24+,25-,27+;18-,24+,25-,26+;19-,24+,25-,27+/m000/s1.

What are the key properties of (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 1845.58 g/mol, XLogP of 6.32, 15 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 161182691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).