(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

C18H21F3N6O2 — CID 170591799

IUPAC(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCc1nn(C2CCC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C18H21F3N6O2/c1-9-14-16(27(26-9)11-3-2-4-11)25-17-22-5-12(18(19,20)21)15(24-17)23-13-8-28-6-10(13)7-29-14/h5,10-11,13H,2-4,6-8H2,1H3,(H2,22,23,24,25)/t10-,13+/m0/s1
InChIKeyHXVUAPTXSYKFBA-GXFFZTMASA-N
MW410.40 g/mol
LogP3.29
Rot. Bonds1

About (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (PubChem CID 170591799) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.

Molecular Properties

Compound Name(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
PubChem CID170591799
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCc1nn(C2CCC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C18H21F3N6O2/c1-9-14-16(27(26-9)11-3-2-4-11)25-17-22-5-12(18(19,20)21)15(24-17)23-13-8-28-6-10(13)7-29-14/h5,10-11,13H,2-4,6-8H2,1H3,(H2,22,23,24,25)/t10-,13+/m0/s1
InChIKeyHXVUAPTXSYKFBA-GXFFZTMASA-N
XLogP3.29
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene with MolForge

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Related Compounds

(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
CID 170396359
(11S)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394917
(11R)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394918
1'',3''-dimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395005
(R)-or (S)-1-cyclobutyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395060
(R)-or (S)-1-isopropyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395061
(10aR,12aS)-or (10aS,12aR)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395063
(R)-or (S)-1'',3'',7''-trimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395143
(R)-or (S)-3-cyclopropyl-1,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395146
(10aS,13aR)-or (10aR,13aS)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395226
(R)-or (S)-butyl-7-methyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecin-3-yl)-2-methylpropanenitrile
CID 170395346
(4aR,16aR)-and (4aS,16aS)-12-cyclobutyl-14-methyl-7-(trifluoromethyl)-3,4,4a,5,11,12,16,16a-octahydro-1H-6,10-(azeno)pyrano[4,3-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395353

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The IUPAC name of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (CID 170591799) is (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.
What is the SMILES notation for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The canonical SMILES for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is Cc1nn(C2CCC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The InChIKey is HXVUAPTXSYKFBA-GXFFZTMASA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-9-14-16(27(26-9)11-3-2-4-11)25-17-22-5-12(18(19,20)21)15(24-17)23-13-8-28-6-10(13)7-29-14/h5,10-11,13H,2-4,6-8H2,1H3,(H2,22,23,24,25)/t10-,13+/m0/s1.
What are the key properties of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene has a molecular weight of 410.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is sourced from PubChem (CID 170591799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).