(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

C20H20F3N5O3 — CID 165076866

IUPAC(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1ccc(OC(F)(F)F)c(c1)N2
InChIInChI=1S/C20H20F3N5O3/c1-3-13-7-17-26-15-6-12(4-5-16(15)31-20(21,22)23)10-30-9-11(2)25-19(29)14-8-24-28(13)18(14)27-17/h4-8,11H,3,9-10H2,1-2H3,(H,25,29)(H,26,27)/t11-/m1/s1
InChIKeyGIJDVRUFCUKYLK-LLVKDONJSA-N
MW435.41 g/mol
LogP3.58
Rot. Bonds2

About (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (PubChem CID 165076866) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
PubChem CID165076866
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1ccc(OC(F)(F)F)c(c1)N2
InChIInChI=1S/C20H20F3N5O3/c1-3-13-7-17-26-15-6-12(4-5-16(15)31-20(21,22)23)10-30-9-11(2)25-19(29)14-8-24-28(13)18(14)27-17/h4-8,11H,3,9-10H2,1-2H3,(H,25,29)(H,26,27)/t11-/m1/s1
InChIKeyGIJDVRUFCUKYLK-LLVKDONJSA-N
XLogP3.58
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The IUPAC name of (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (CID 165076866) is (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.
What is the SMILES notation for (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The canonical SMILES for (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is CCc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1ccc(OC(F)(F)F)c(c1)N2.
What is the InChIKey of (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The InChIKey is GIJDVRUFCUKYLK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-3-13-7-17-26-15-6-12(4-5-16(15)31-20(21,22)23)10-30-9-11(2)25-19(29)14-8-24-28(13)18(14)27-17/h4-8,11H,3,9-10H2,1-2H3,(H,25,29)(H,26,27)/t11-/m1/s1.
What are the key properties of (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one has a molecular weight of 435.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is sourced from PubChem (CID 165076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).