(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one

C22H15NO4 — CID 7419102

IUPAC(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
SMILESO=C1OCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2
InChIInChI=1S/C22H15NO4/c24-22-21-16(10-25-22)23-15-7-5-12-3-1-2-4-14(12)20(15)19(21)13-6-8-17-18(9-13)27-11-26-17/h1-9,19,23H,10-11H2/t19-/m1/s1
InChIKeyBUNXWJURMDKAJL-LJQANCHMSA-N
MW357.37 g/mol
LogP3.94
Rot. Bonds1

About (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one

(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one (PubChem CID 7419102) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one.

Molecular Properties

Compound Name(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
PubChem CID7419102
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
SMILESO=C1OCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2
InChIInChI=1S/C22H15NO4/c24-22-21-16(10-25-22)23-15-7-5-12-3-1-2-4-14(12)20(15)19(21)13-6-8-17-18(9-13)27-11-26-17/h1-9,19,23H,10-11H2/t19-/m1/s1
InChIKeyBUNXWJURMDKAJL-LJQANCHMSA-N
XLogP3.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one?
The IUPAC name of (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one (CID 7419102) is (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one.
What is the SMILES notation for (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one?
The canonical SMILES for (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one is O=C1OCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2.
What is the InChIKey of (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one?
The InChIKey is BUNXWJURMDKAJL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15NO4/c24-22-21-16(10-25-22)23-15-7-5-12-3-1-2-4-14(12)20(15)19(21)13-6-8-17-18(9-13)27-11-26-17/h1-9,19,23H,10-11H2/t19-/m1/s1.
What are the key properties of (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one?
(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one has a molecular weight of 357.37 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one is sourced from PubChem (CID 7419102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).