19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one

C18H20N6O2 — CID 155153457

IUPAC19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCCOc1cccc(c1)N2
InChIInChI=1S/C18H20N6O2/c1-19-16-10-15-22-12-5-4-6-13(9-12)26-8-3-2-7-20-18(25)14-11-21-24(16)17(14)23-15/h4-6,9-11,19H,2-3,7-8H2,1H3,(H,20,25)(H,22,23)
InChIKeyRHRYPLVYFDWNHZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.42
Rot. Bonds1

About 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one

19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one (PubChem CID 155153457) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one
PubChem CID155153457
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCCOc1cccc(c1)N2
InChIInChI=1S/C18H20N6O2/c1-19-16-10-15-22-12-5-4-6-13(9-12)26-8-3-2-7-20-18(25)14-11-21-24(16)17(14)23-15/h4-6,9-11,19H,2-3,7-8H2,1H3,(H,20,25)(H,22,23)
InChIKeyRHRYPLVYFDWNHZ-UHFFFAOYSA-N
XLogP2.42
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one?
The IUPAC name of 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one (CID 155153457) is 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one?
The canonical SMILES for 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one is CNc1cc2nc3c(cnn13)C(=O)NCCCCOc1cccc(c1)N2.
What is the InChIKey of 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one?
The InChIKey is RHRYPLVYFDWNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-19-16-10-15-22-12-5-4-6-13(9-12)26-8-3-2-7-20-18(25)14-11-21-24(16)17(14)23-15/h4-6,9-11,19H,2-3,7-8H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one?
19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one has a molecular weight of 352.40 g/mol, XLogP of 2.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(methylamino)-8-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3(23),4,6,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155153457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).