17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

C17H15F3N6O2 — CID 164987790

IUPAC17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCOc1ccc(C(F)(F)F)c(n1)N2
InChIInChI=1S/C17H15F3N6O2/c1-21-13-7-12-23-15-10(17(18,19)20)4-5-14(25-15)28-6-2-3-11(27)9-8-22-26(13)16(9)24-12/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24,25)
InChIKeyNOCRSOGYTNWSJT-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.28
Rot. Bonds1

About 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (PubChem CID 164987790) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
PubChem CID164987790
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCOc1ccc(C(F)(F)F)c(n1)N2
InChIInChI=1S/C17H15F3N6O2/c1-21-13-7-12-23-15-10(17(18,19)20)4-5-14(25-15)28-6-2-3-11(27)9-8-22-26(13)16(9)24-12/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24,25)
InChIKeyNOCRSOGYTNWSJT-UHFFFAOYSA-N
XLogP3.28
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one with MolForge

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Related Compounds

5-methyl-17-(methylamino)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 165020312
16-(methylamino)-2,6,14,15,18-pentazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one
CID 164948010
17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one
CID 164966834
17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 155153565
6-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
CID 155153459
16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
CID 155153566
4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782541
17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione
CID 155153540
5-methyl-17-(methylamino)-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782537
4-chloro-6-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087226
6-chloro-4-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087227
7,15-dimethyl-21-(methylamino)-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 176808030

Frequently Asked Questions

What is the IUPAC name of 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The IUPAC name of 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (CID 164987790) is 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.
What is the SMILES notation for 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The canonical SMILES for 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)CCCOc1ccc(C(F)(F)F)c(n1)N2.
What is the InChIKey of 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The InChIKey is NOCRSOGYTNWSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-21-13-7-12-23-15-10(17(18,19)20)4-5-14(25-15)28-6-2-3-11(27)9-8-22-26(13)16(9)24-12/h4-5,7-8,21H,2-3,6H2,1H3,(H,23,24,25).
What are the key properties of 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one has a molecular weight of 392.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is sourced from PubChem (CID 164987790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).