(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C17H17N3O4 — CID 135001978

IUPAC(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2OCCCN12
InChIInChI=1S/C17H17N3O4/c21-13-7-9-20-14(15(13)24-11-12-5-2-1-3-6-12)16(22)19-8-4-10-23-17(19)18-20/h1-3,5-7,9,17-18H,4,8,10-11H2/t17-/m0/s1
InChIKeyOAGWXWAFONBCJB-KRWDZBQOSA-N
MW327.34 g/mol
LogP1.13
Rot. Bonds3

About (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 135001978) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID135001978
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2OCCCN12
InChIInChI=1S/C17H17N3O4/c21-13-7-9-20-14(15(13)24-11-12-5-2-1-3-6-12)16(22)19-8-4-10-23-17(19)18-20/h1-3,5-7,9,17-18H,4,8,10-11H2/t17-/m0/s1
InChIKeyOAGWXWAFONBCJB-KRWDZBQOSA-N
XLogP1.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 135001978) is (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2OCCCN12.
What is the InChIKey of (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is OAGWXWAFONBCJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-13-7-9-20-14(15(13)24-11-12-5-2-1-3-6-12)16(22)19-8-4-10-23-17(19)18-20/h1-3,5-7,9,17-18H,4,8,10-11H2/t17-/m0/s1.
What are the key properties of (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 327.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-phenylmethoxy-4-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 135001978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).