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

C17H18N6O2 — CID 165020312

IUPAC5-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
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCOc1cc(C)cc(n1)N2
InChIInChI=1S/C17H18N6O2/c1-10-6-13-20-14-8-15(18-2)23-17(22-14)11(9-19-23)12(24)4-3-5-25-16(7-10)21-13/h6-9,18H,3-5H2,1-2H3,(H,20,21,22)
InChIKeyJXYYRQADAUKUPU-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.57
Rot. Bonds1

About 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

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 (PubChem CID 165020312) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165020312
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name5-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
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCOc1cc(C)cc(n1)N2
InChIInChI=1S/C17H18N6O2/c1-10-6-13-20-14-8-15(18-2)23-17(22-14)11(9-19-23)12(24)4-3-5-25-16(7-10)21-13/h6-9,18H,3-5H2,1-2H3,(H,20,21,22)
InChIKeyJXYYRQADAUKUPU-UHFFFAOYSA-N
XLogP2.57
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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
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
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
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
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
5,9-dimethyl-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;5,10-dimethyl-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;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-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;10-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 165080614

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc2nc3c(cnn13)C(=O)CCCOc1cc(C)cc(n1)N2.
What is the InChIKey of 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?
The InChIKey is JXYYRQADAUKUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-10-6-13-20-14-8-15(18-2)23-17(22-14)11(9-19-23)12(24)4-3-5-25-16(7-10)21-13/h6-9,18H,3-5H2,1-2H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 338.37 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165020312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).