1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one

C26H27F3N4O3 — CID 155684169

IUPAC1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(c(CC)c(-c4c(O)cccc4C(F)(F)F)c4cn(C)nc34)OC[C@H]2C1
InChIInChI=1S/C26H27F3N4O3/c1-4-16-22(23-19(26(27,28)29)7-6-8-20(23)34)17-12-31(3)30-24(17)18-13-32-9-10-33(21(35)5-2)11-15(32)14-36-25(16)18/h5-8,12,15,34H,2,4,9-11,13-14H2,1,3H3/t15-/m1/s1
InChIKeyYXQDBWUZEDBRJG-OAHLLOKOSA-N
MW500.52 g/mol
LogP4.12
Rot. Bonds3

About 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one

1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one (PubChem CID 155684169) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one
PubChem CID155684169
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(c(CC)c(-c4c(O)cccc4C(F)(F)F)c4cn(C)nc34)OC[C@H]2C1
InChIInChI=1S/C26H27F3N4O3/c1-4-16-22(23-19(26(27,28)29)7-6-8-20(23)34)17-12-31(3)30-24(17)18-13-32-9-10-33(21(35)5-2)11-15(32)14-36-25(16)18/h5-8,12,15,34H,2,4,9-11,13-14H2,1,3H3/t15-/m1/s1
InChIKeyYXQDBWUZEDBRJG-OAHLLOKOSA-N
XLogP4.12
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(8R)-12-chloro-13-(2-fluoro-6-hydroxyphenyl)-17-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-6-yl]prop-2-en-1-one
CID 155684496
(4aR)-10-hydroxy-8-[2-hydroxy-6-(trifluoromethyl)phenyl]-7-methyl-3-prop-2-enoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-11-one
CID 162618368
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
CID 168820374
tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
CID 155684160
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
CID 166869912
1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168821107
2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol
CID 167132970
1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168820540
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820877
(11R)-7-chloro-4-[(2S,3R)-2,3-dimethyl-4-(trifluoromethyl)piperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870218
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158807

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one (CID 155684169) is 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one is C=CC(=O)N1CCN2Cc3c(c(CC)c(-c4c(O)cccc4C(F)(F)F)c4cn(C)nc34)OC[C@H]2C1.
What is the InChIKey of 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one?
The InChIKey is YXQDBWUZEDBRJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-4-16-22(23-19(26(27,28)29)7-6-8-20(23)34)17-12-31(3)30-24(17)18-13-32-9-10-33(21(35)5-2)11-15(32)14-36-25(16)18/h5-8,12,15,34H,2,4,9-11,13-14H2,1,3H3/t15-/m1/s1.
What are the key properties of 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one?
1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one has a molecular weight of 500.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155684169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).