(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene

C19H18N2O3 — CID 69486021

IUPAC(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene
SMILESCc1nc2c3c(ccc2[nH]1)[C@H]1OCCO[C@@H]1[C@@H](c1ccccc1)O3
InChIInChI=1S/C19H18N2O3/c1-11-20-14-8-7-13-17(15(14)21-11)24-16(12-5-3-2-4-6-12)19-18(13)22-9-10-23-19/h2-8,16,18-19H,9-10H2,1H3,(H,20,21)/t16-,18-,19-/m1/s1
InChIKeyQURTTWYCODKMAI-BHIYHBOVSA-N
MW322.36 g/mol
LogP3.46
Rot. Bonds1

About (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene

(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene (PubChem CID 69486021) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene.

Molecular Properties

Compound Name(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene
PubChem CID69486021
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene
SMILESCc1nc2c3c(ccc2[nH]1)[C@H]1OCCO[C@@H]1[C@@H](c1ccccc1)O3
InChIInChI=1S/C19H18N2O3/c1-11-20-14-8-7-13-17(15(14)21-11)24-16(12-5-3-2-4-6-12)19-18(13)22-9-10-23-19/h2-8,16,18-19H,9-10H2,1H3,(H,20,21)/t16-,18-,19-/m1/s1
InChIKeyQURTTWYCODKMAI-BHIYHBOVSA-N
XLogP3.46
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene?
The IUPAC name of (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene (CID 69486021) is (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene.
What is the SMILES notation for (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene?
The canonical SMILES for (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene is Cc1nc2c3c(ccc2[nH]1)[C@H]1OCCO[C@@H]1[C@@H](c1ccccc1)O3.
What is the InChIKey of (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene?
The InChIKey is QURTTWYCODKMAI-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-20-14-8-7-13-17(15(14)21-11)24-16(12-5-3-2-4-6-12)19-18(13)22-9-10-23-19/h2-8,16,18-19H,9-10H2,1H3,(H,20,21)/t16-,18-,19-/m1/s1.
What are the key properties of (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene?
(2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene has a molecular weight of 322.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,8R)-13-methyl-8-phenyl-3,6,9-trioxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),12,16-tetraene is sourced from PubChem (CID 69486021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).