7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one

C19H18F3N9O2 — CID 177373478

IUPAC7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)28-29-30(12)2)7-33-8-13(19(20,21)22)26-18(32)10-6-24-31(15)17(10)27-14/h3-6,13,23H,7-8H2,1-2H3,(H,25,27)(H,26,32)
InChIKeyYZBBMRNUMIYRNF-UHFFFAOYSA-N
MW461.41 g/mol
LogP1.99
Rot. Bonds1

About 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one

7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one (PubChem CID 177373478) has the molecular formula C19H18F3N9O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one.

Molecular Properties

Compound Name7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
PubChem CID177373478
Molecular FormulaC19H18F3N9O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)28-29-30(12)2)7-33-8-13(19(20,21)22)26-18(32)10-6-24-31(15)17(10)27-14/h3-6,13,23H,7-8H2,1-2H3,(H,25,27)(H,26,32)
InChIKeyYZBBMRNUMIYRNF-UHFFFAOYSA-N
XLogP1.99
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?
The IUPAC name of 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one (CID 177373478) is 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one.
What is the SMILES notation for 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?
The canonical SMILES for 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one is CNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3nnn(C)c3c1)N2.
What is the InChIKey of 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?
The InChIKey is YZBBMRNUMIYRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)28-29-30(12)2)7-33-8-13(19(20,21)22)26-18(32)10-6-24-31(15)17(10)27-14/h3-6,13,23H,7-8H2,1-2H3,(H,25,27)(H,26,32).
What are the key properties of 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one?
7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one has a molecular weight of 461.41 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-21-(methylamino)-14-(trifluoromethyl)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one is sourced from PubChem (CID 177373478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).