(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one

C14H13NO4 — CID 101410712

IUPAC(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
SMILESO=C1N[C@H]2CCC3OC3[C@@H]2c2cc3c(cc21)OCO3
InChIInChI=1S/C14H13NO4/c16-14-7-4-11-10(17-5-18-11)3-6(7)12-8(15-14)1-2-9-13(12)19-9/h3-4,8-9,12-13H,1-2,5H2,(H,15,16)/t8-,9?,12+,13?/m0/s1
InChIKeySACSXKIUEZDVBN-WKVYSXKVSA-N
MW259.26 g/mol
LogP1.17
Rot. Bonds

About (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one

(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one (PubChem CID 101410712) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one.

Molecular Properties

Compound Name(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
PubChem CID101410712
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
SMILESO=C1N[C@H]2CCC3OC3[C@@H]2c2cc3c(cc21)OCO3
InChIInChI=1S/C14H13NO4/c16-14-7-4-11-10(17-5-18-11)3-6(7)12-8(15-14)1-2-9-13(12)19-9/h3-4,8-9,12-13H,1-2,5H2,(H,15,16)/t8-,9?,12+,13?/m0/s1
InChIKeySACSXKIUEZDVBN-WKVYSXKVSA-N
XLogP1.17
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
(1R,13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11624130
(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
(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
CID 75152173
(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
CID 89049953
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
2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile
CID 100907894
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
(2R,3R,9R,10R)-9-hydroxy-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 138534228

Frequently Asked Questions

What is the IUPAC name of (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one?
The IUPAC name of (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one (CID 101410712) is (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one.
What is the SMILES notation for (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one?
The canonical SMILES for (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one is O=C1N[C@H]2CCC3OC3[C@@H]2c2cc3c(cc21)OCO3.
What is the InChIKey of (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one?
The InChIKey is SACSXKIUEZDVBN-WKVYSXKVSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14-7-4-11-10(17-5-18-11)3-6(7)12-8(15-14)1-2-9-13(12)19-9/h3-4,8-9,12-13H,1-2,5H2,(H,15,16)/t8-,9?,12+,13?/m0/s1.
What are the key properties of (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one?
(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one has a molecular weight of 259.26 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one is sourced from PubChem (CID 101410712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).