(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one

C16H17NO3 — CID 12068655

IUPAC(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
SMILESO=C1C[C@@H]2CCC[C@H]3c4cc5c(cc4CN1[C@H]23)OCO5
InChIInChI=1S/C16H17NO3/c18-15-5-9-2-1-3-11-12-6-14-13(19-8-20-14)4-10(12)7-17(15)16(9)11/h4,6,9,11,16H,1-3,5,7-8H2/t9-,11-,16+/m0/s1
InChIKeyVRXBZRCDSOJASZ-KJRLAJNESA-N
MW271.32 g/mol
LogP2.41
Rot. Bonds

About (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one

(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one (PubChem CID 12068655) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one.

Molecular Properties

Compound Name(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
PubChem CID12068655
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
SMILESO=C1C[C@@H]2CCC[C@H]3c4cc5c(cc4CN1[C@H]23)OCO5
InChIInChI=1S/C16H17NO3/c18-15-5-9-2-1-3-11-12-6-14-13(19-8-20-14)4-10(12)7-17(15)16(9)11/h4,6,9,11,16H,1-3,5,7-8H2/t9-,11-,16+/m0/s1
InChIKeyVRXBZRCDSOJASZ-KJRLAJNESA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one with MolForge

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Related Compounds

diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
CID 71489192
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
(8S)-8-cyclohexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 99987323
(1R,15S,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
CID 906431
6-amino-5,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-7-one
CID 121215736
(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 71220428
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
CID 10405694
6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
CID 558834
(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
CID 11681976
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996

Frequently Asked Questions

What is the IUPAC name of (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one?
The IUPAC name of (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one (CID 12068655) is (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one.
What is the SMILES notation for (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one?
The canonical SMILES for (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one is O=C1C[C@@H]2CCC[C@H]3c4cc5c(cc4CN1[C@H]23)OCO5.
What is the InChIKey of (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one?
The InChIKey is VRXBZRCDSOJASZ-KJRLAJNESA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-5-9-2-1-3-11-12-6-14-13(19-8-20-14)4-10(12)7-17(15)16(9)11/h4,6,9,11,16H,1-3,5,7-8H2/t9-,11-,16+/m0/s1.
What are the key properties of (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one?
(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one has a molecular weight of 271.32 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one is sourced from PubChem (CID 12068655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).