5-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(25),4(8),6,9,17(24),18,21-octaen-16-one

C19H18F3N9O2 — CID 177373479

IUPAC5-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(25),4(8),6,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3c(c1)nnn3C)N2
InChIInChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)30(2)29-28-12)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)
InChIKeyHEGWKKKPFFBVNM-UHFFFAOYSA-N
MW461.41 g/mol
LogP1.99
Rot. Bonds1

About 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one

5-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(25),4(8),6,9,17(24),18,21-octaen-16-one (PubChem CID 177373479) has the molecular formula C19H18F3N9O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one.

Molecular Properties

Compound Name5-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(25),4(8),6,9,17(24),18,21-octaen-16-one
PubChem CID177373479
Molecular FormulaC19H18F3N9O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name5-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(25),4(8),6,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3c(c1)nnn3C)N2
InChIInChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)30(2)29-28-12)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)
InChIKeyHEGWKKKPFFBVNM-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 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one?
The IUPAC name of 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one (CID 177373479) is 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one.
What is the SMILES notation for 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one?
The canonical SMILES for 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one is CNc1cc2nc3c(cnn13)C(=O)NC(C(F)(F)F)COCc1cc(c3c(c1)nnn3C)N2.
What is the InChIKey of 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one?
The InChIKey is HEGWKKKPFFBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9O2/c1-23-15-5-14-25-11-3-9(4-12-16(11)30(2)29-28-12)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 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one?
5-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(25),4(8),6,9,17(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 5-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(25),4(8),6,9,17(24),18,21-octaen-16-one is sourced from PubChem (CID 177373479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).