ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C27H31F3N2O4 — CID 156842221

IUPACethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC.CC.CCc1c2c(nc3cc(C(F)(F)F)c(C)c(C)c13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
InChIInChI=1S/C23H19F3N2O4.2C2H6/c1-4-11-13-7-28-17(5-12-14(21(28)30)8-32-22(31)20(12)29)19(13)27-16-6-15(23(24,25)26)9(2)10(3)18(11)16;2*1-2/h5-6,20,29H,4,7-8H2,1-3H3;2*1-2H3
InChIKeyRRCMFHGCRXHUIV-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.77
Rot. Bonds1

About ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 156842221) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Nameethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID156842221
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Nameethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC.CC.CCc1c2c(nc3cc(C(F)(F)F)c(C)c(C)c13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
InChIInChI=1S/C23H19F3N2O4.2C2H6/c1-4-11-13-7-28-17(5-12-14(21(28)30)8-32-22(31)20(12)29)19(13)27-16-6-15(23(24,25)26)9(2)10(3)18(11)16;2*1-2/h5-6,20,29H,4,7-8H2,1-3H3;2*1-2H3
InChIKeyRRCMFHGCRXHUIV-UHFFFAOYSA-N
XLogP5.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

10-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842132
8-amino-10-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842079
ethane;19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 156842110
(19S)-10-ethyl-6-fluoro-19-hydroxy-7-methyl-8-[(E)-prop-1-enyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842058
N-[(10-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)methyl]-2-hydroxyacetamide
CID 156842082
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 166490463
ethane;ethene;(10S)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanamine
CID 170724281
7-chloro-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894516
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
6-fluoro-19-hydroxy-10-[2-[2-hydroxyethyl(methyl)amino]ethyl]-7-methyl-8-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170751523
ethane;10-hydroxy-19-methyl-18-phosphanyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171825229
22-amino-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
CID 166490430

Frequently Asked Questions

What is the IUPAC name of ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 156842221) is ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC.CC.CCc1c2c(nc3cc(C(F)(F)F)c(C)c(C)c13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.
What is the InChIKey of ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is RRCMFHGCRXHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4.2C2H6/c1-4-11-13-7-28-17(5-12-14(21(28)30)8-32-22(31)20(12)29)19(13)27-16-6-15(23(24,25)26)9(2)10(3)18(11)16;2*1-2/h5-6,20,29H,4,7-8H2,1-3H3;2*1-2H3.
What are the key properties of ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 504.55 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 156842221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).