(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one

C16H15NO3 — CID 25111741

IUPAC(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one
SMILESO=C1c2cc3c(cc2[C@@H]2C=CC[C@@H]4CCN1[C@@H]42)OCO3
InChIInChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1,3,6-7,9-10,15H,2,4-5,8H2/t9-,10+,15+/m1/s1
InChIKeyVJCJPGDVAKHCMO-FTGAXOIBSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds

About (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one

(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one (PubChem CID 25111741) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one.

Molecular Properties

Compound Name(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one
PubChem CID25111741
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one
SMILESO=C1c2cc3c(cc2[C@@H]2C=CC[C@@H]4CCN1[C@@H]42)OCO3
InChIInChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1,3,6-7,9-10,15H,2,4-5,8H2/t9-,10+,15+/m1/s1
InChIKeyVJCJPGDVAKHCMO-FTGAXOIBSA-N
XLogP2.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one with MolForge

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Related Compounds

[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654
19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one
CID 3847867
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070
2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile
CID 100907894
2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
CID 11776141
ethane;4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 142432390
(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 78077216
CID 23635323
CID 23635323
(1S,13R,14S,18R)-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9,19-tetraen-11-one
CID 101486706
cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
CID 162896692

Frequently Asked Questions

What is the IUPAC name of (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one?
The IUPAC name of (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one (CID 25111741) is (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one.
What is the SMILES notation for (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one?
The canonical SMILES for (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one is O=C1c2cc3c(cc2[C@@H]2C=CC[C@@H]4CCN1[C@@H]42)OCO3.
What is the InChIKey of (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one?
The InChIKey is VJCJPGDVAKHCMO-FTGAXOIBSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1,3,6-7,9-10,15H,2,4-5,8H2/t9-,10+,15+/m1/s1.
What are the key properties of (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one?
(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one has a molecular weight of 269.30 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one is sourced from PubChem (CID 25111741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).