2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one

C20H12F6N2O — CID 102337691

IUPAC2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
SMILESO=C1c2ccccc2C2(C(F)(F)F)c3[nH]c4c(C(F)(F)F)cccc4c3CCN12
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)14-7-3-5-10-11-8-9-28-17(29)12-4-1-2-6-13(12)18(28,20(24,25)26)16(11)27-15(10)14/h1-7,27H,8-9H2
InChIKeyKYOLOXPSJLKFMI-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.00
Rot. Bonds

About 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one

2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one (PubChem CID 102337691) has the molecular formula C20H12F6N2O and a molecular weight of 410.32 g/mol. Its IUPAC name is 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one.

Molecular Properties

Compound Name2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
PubChem CID102337691
Molecular FormulaC20H12F6N2O
Molecular Weight410.32 g/mol
Exact Mass410.09
IUPAC Name2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
SMILESO=C1c2ccccc2C2(C(F)(F)F)c3[nH]c4c(C(F)(F)F)cccc4c3CCN12
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)14-7-3-5-10-11-8-9-28-17(29)12-4-1-2-6-13(12)18(28,20(24,25)26)16(11)27-15(10)14/h1-7,27H,8-9H2
InChIKeyKYOLOXPSJLKFMI-UHFFFAOYSA-N
XLogP5.00
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one with MolForge

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Related Compounds

16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 102337692
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 177393221
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3772048
8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione
CID 12592798
4-O-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] 1-O-[1-methyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] butanedioate
CID 91361777
9b-(9H-carbazol-1-yl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 23178276
2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 11771384
(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 92966422
3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
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CID 164610492

Frequently Asked Questions

What is the IUPAC name of 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The IUPAC name of 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one (CID 102337691) is 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one.
What is the SMILES notation for 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The canonical SMILES for 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one is O=C1c2ccccc2C2(C(F)(F)F)c3[nH]c4c(C(F)(F)F)cccc4c3CCN12.
What is the InChIKey of 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The InChIKey is KYOLOXPSJLKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N2O/c21-19(22,23)14-7-3-5-10-11-8-9-28-17(29)12-4-1-2-6-13(12)18(28,20(24,25)26)16(11)27-15(10)14/h1-7,27H,8-9H2.
What are the key properties of 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one has a molecular weight of 410.32 g/mol, XLogP of 5.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one is sourced from PubChem (CID 102337691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).