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

C17H17ClN6O2 — CID 167087227

IUPAC6-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
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(C)cc1Cl)N2
InChIInChI=1S/C17H17ClN6O2/c1-9-5-11(18)13-6-12(9)22-14-7-15(19-2)24-16(23-14)10(8-21-24)17(25)20-3-4-26-13/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyCGFJAEDCEXJVEA-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.60
Rot. Bonds1

About 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

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 (PubChem CID 167087227) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167087227
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name6-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
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(C)cc1Cl)N2
InChIInChI=1S/C17H17ClN6O2/c1-9-5-11(18)13-6-12(9)22-14-7-15(19-2)24-16(23-14)10(8-21-24)17(25)20-3-4-26-13/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyCGFJAEDCEXJVEA-UHFFFAOYSA-N
XLogP2.60
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(C)cc1Cl)N2.
What is the InChIKey of 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?
The InChIKey is CGFJAEDCEXJVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-9-5-11(18)13-6-12(9)22-14-7-15(19-2)24-16(23-14)10(8-21-24)17(25)20-3-4-26-13/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 372.82 g/mol, XLogP of 2.60, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167087227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).