15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C21H18N6O2 — CID 126486716

IUPAC15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESC[C@@H]1COCCN1c1cc2c3c(cnc(-c4ccn[nH]4)c3n1)Oc1cnccc1-2
InChIInChI=1S/C21H18N6O2/c1-12-11-28-7-6-27(12)18-8-14-13-2-4-22-9-16(13)29-17-10-23-20(15-3-5-24-26-15)21(25-18)19(14)17/h2-5,8-10,12H,6-7,11H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeySCDVQHBTCYUACB-GFCCVEGCSA-N
MW386.42 g/mol
LogP3.41
Rot. Bonds2

About 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 126486716) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID126486716
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESC[C@@H]1COCCN1c1cc2c3c(cnc(-c4ccn[nH]4)c3n1)Oc1cnccc1-2
InChIInChI=1S/C21H18N6O2/c1-12-11-28-7-6-27(12)18-8-14-13-2-4-22-9-16(13)29-17-10-23-20(15-3-5-24-26-15)21(25-18)19(14)17/h2-5,8-10,12H,6-7,11H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeySCDVQHBTCYUACB-GFCCVEGCSA-N
XLogP3.41
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 126486716) is 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is C[C@@H]1COCCN1c1cc2c3c(cnc(-c4ccn[nH]4)c3n1)Oc1cnccc1-2.
What is the InChIKey of 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is SCDVQHBTCYUACB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-12-11-28-7-6-27(12)18-8-14-13-2-4-22-9-16(13)29-17-10-23-20(15-3-5-24-26-15)21(25-18)19(14)17/h2-5,8-10,12H,6-7,11H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 386.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(3R)-3-methylmorpholin-4-yl]-12-(1H-pyrazol-5-yl)-8-oxa-5,11,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 126486716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).