11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane

C31H40F2N4O4 — CID 176564908

IUPAC11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
SMILESCC.CC1c2cc(OC(F)F)cc(c2)C(=O)NC2CC(C)(C)Oc3ccc(cc32)CCCCC2CC(=O)N1C(N)=N2
InChIInChI=1S/C29H34F2N4O4.C2H6/c1-16-18-11-19(13-21(12-18)38-27(30)31)26(37)34-23-15-29(2,3)39-24-9-8-17(10-22(23)24)6-4-5-7-20-14-25(36)35(16)28(32)33-20;1-2/h8-13,16,20,23,27H,4-7,14-15H2,1-3H3,(H2,32,33)(H,34,37);1-2H3
InChIKeySIIUUFMTXHHFIE-UHFFFAOYSA-N
MW570.68 g/mol
LogP6.05
Rot. Bonds2

About 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane

11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane (PubChem CID 176564908) has the molecular formula C31H40F2N4O4 and a molecular weight of 570.68 g/mol. Its IUPAC name is 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane.

Molecular Properties

Compound Name11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
PubChem CID176564908
Molecular FormulaC31H40F2N4O4
Molecular Weight570.68 g/mol
Exact Mass570.30
IUPAC Name11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
SMILESCC.CC1c2cc(OC(F)F)cc(c2)C(=O)NC2CC(C)(C)Oc3ccc(cc32)CCCCC2CC(=O)N1C(N)=N2
InChIInChI=1S/C29H34F2N4O4.C2H6/c1-16-18-11-19(13-21(12-18)38-27(30)31)26(37)34-23-15-29(2,3)39-24-9-8-17(10-22(23)24)6-4-5-7-20-14-25(36)35(16)28(32)33-20;1-2/h8-13,16,20,23,27H,4-7,14-15H2,1-3H3,(H2,32,33)(H,34,37);1-2H3
InChIKeySIIUUFMTXHHFIE-UHFFFAOYSA-N
XLogP6.05
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane with MolForge

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Related Compounds

11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
CID 176564740
8-amino-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;ethane
CID 176564710
(1R)-3-amino-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 168918951
22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane
CID 176564848
(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
CID 168919326
(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
(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
(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
CID 168919022
(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,13R,23R)-11-amino-13-ethyl-23-hydroxy-9-(2,2,2-trifluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione
CID 176564721
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
(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

Frequently Asked Questions

What is the IUPAC name of 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The IUPAC name of 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane (CID 176564908) is 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane.
What is the SMILES notation for 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The canonical SMILES for 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane is CC.CC1c2cc(OC(F)F)cc(c2)C(=O)NC2CC(C)(C)Oc3ccc(cc32)CCCCC2CC(=O)N1C(N)=N2.
What is the InChIKey of 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The InChIKey is SIIUUFMTXHHFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4.C2H6/c1-16-18-11-19(13-21(12-18)38-27(30)31)26(37)34-23-15-29(2,3)39-24-9-8-17(10-22(23)24)6-4-5-7-20-14-25(36)35(16)28(32)33-20;1-2/h8-13,16,20,23,27H,4-7,14-15H2,1-3H3,(H2,32,33)(H,34,37);1-2H3.
What are the key properties of 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane has a molecular weight of 570.68 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane is sourced from PubChem (CID 176564908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).