(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione

C33H36F2N4O3 — CID 168919448

IUPAC(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione
SMILESCC[C@@]12CCC3CC3c3ccc4c(c3)/C(=N\C(=O)c3ccc5c(c3)[C@@H](CCC5(F)F)N(C(=O)C1)C(N)=N2)CC(C)(C)O4
InChIInChI=1S/C33H36F2N4O3/c1-4-32-11-9-19-13-21(19)18-6-8-27-23(14-18)25(16-31(2,3)42-27)37-29(41)20-5-7-24-22(15-20)26(10-12-33(24,34)35)39(28(40)17-32)30(36)38-32/h5-8,14-15,19,21,26H,4,9-13,16-17H2,1-3H3,(H2,36,38)/b37-25-/t19?,21?,26-,32-/m1/s1
InChIKeyWLPUZZIIAOTPIX-IOOURHEISA-N
MW574.67 g/mol
LogP6.40
Rot. Bonds1

About (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione

(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione (PubChem CID 168919448) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione.

Molecular Properties

Compound Name(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione
PubChem CID168919448
Molecular FormulaC33H36F2N4O3
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione
SMILESCC[C@@]12CCC3CC3c3ccc4c(c3)/C(=N\C(=O)c3ccc5c(c3)[C@@H](CCC5(F)F)N(C(=O)C1)C(N)=N2)CC(C)(C)O4
InChIInChI=1S/C33H36F2N4O3/c1-4-32-11-9-19-13-21(19)18-6-8-27-23(14-18)25(16-31(2,3)42-27)37-29(41)20-5-7-24-22(15-20)26(10-12-33(24,34)35)39(28(40)17-32)30(36)38-32/h5-8,14-15,19,21,26H,4,9-13,16-17H2,1-3H3,(H2,36,38)/b37-25-/t19?,21?,26-,32-/m1/s1
InChIKeyWLPUZZIIAOTPIX-IOOURHEISA-N
XLogP6.40
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione with MolForge

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Related Compounds

(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
(1R,5R,18S)-3-amino-5-ethyl-16,16-dimethyl-10,15,25-trioxa-2,4,19-triazahexacyclo[19.6.2.22,5.211,14.013,18.024,28]tritriaconta-3,11,13,21(29),22,24(28),30-heptaene-20,33-dione
CID 168919177
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
(1R,5R,14S,16S)-3-amino-5,14-diethyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaene-18,31-dione
CID 168919058
(1R,5R,9Z,16R,17R)-3-amino-5-ethyl-16-hydroxy-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,9,11,13,20(28),21,23(27),29-octaene-19,32-dione
CID 168919332
(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
CID 176564885
(6R)-8-amino-6-ethyl-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione
CID 176564736
(3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide
CID 168919167
(1R,5R,8Z,16R,17S)-3-amino-5-ethyl-16-(methoxymethyl)-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,8,10,12,20(28),21,23(27),29-octaene-19,32-dione
CID 168919010
(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
CID 176564905
3-amino-5-ethyl-16-hydroxy-26-(methoxymethyl)-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,11,13,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919253
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 167558348

Frequently Asked Questions

What is the IUPAC name of (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione?
The IUPAC name of (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione (CID 168919448) is (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione.
What is the SMILES notation for (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione?
The canonical SMILES for (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione is CC[C@@]12CCC3CC3c3ccc4c(c3)/C(=N\C(=O)c3ccc5c(c3)[C@@H](CCC5(F)F)N(C(=O)C1)C(N)=N2)CC(C)(C)O4.
What is the InChIKey of (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione?
The InChIKey is WLPUZZIIAOTPIX-IOOURHEISA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-4-32-11-9-19-13-21(19)18-6-8-27-23(14-18)25(16-31(2,3)42-27)37-29(41)20-5-7-24-22(15-20)26(10-12-33(24,34)35)39(28(40)17-32)30(36)38-32/h5-8,14-15,19,21,26H,4,9-13,16-17H2,1-3H3,(H2,36,38)/b37-25-/t19?,21?,26-,32-/m1/s1.
What are the key properties of (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione?
(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione has a molecular weight of 574.67 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione is sourced from PubChem (CID 168919448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).