17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol

C18H22ClNO5 — CID 630363

IUPAC17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol
SMILESCOC1CC2N3CCC2(c2cc4c(cc2C3OC)OCO4)C(Cl)C1O
InChIInChI=1S/C18H22ClNO5/c1-22-13-7-14-18(16(19)15(13)21)3-4-20(14)17(23-2)9-5-11-12(6-10(9)18)25-8-24-11/h5-6,13-17,21H,3-4,7-8H2,1-2H3
InChIKeyFFSNZTWCVNGVRE-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.77
Rot. Bonds2

About 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol

17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol (PubChem CID 630363) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol.

Molecular Properties

Compound Name17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol
PubChem CID630363
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol
SMILESCOC1CC2N3CCC2(c2cc4c(cc2C3OC)OCO4)C(Cl)C1O
InChIInChI=1S/C18H22ClNO5/c1-22-13-7-14-18(16(19)15(13)21)3-4-20(14)17(23-2)9-5-11-12(6-10(9)18)25-8-24-11/h5-6,13-17,21H,3-4,7-8H2,1-2H3
InChIKeyFFSNZTWCVNGVRE-UHFFFAOYSA-N
XLogP1.77
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol with MolForge

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Related Compounds

(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162966368
(1S,11R,13R,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 15226551
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
CID 22213283
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
(1R,13S,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 21148541
15-methoxy-18-methyl-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 588410
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
CID 162924778
11-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-18-ol
CID 101147066
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
CID 625513
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386

Frequently Asked Questions

What is the IUPAC name of 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol?
The IUPAC name of 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol (CID 630363) is 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol.
What is the SMILES notation for 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol?
The canonical SMILES for 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol is COC1CC2N3CCC2(c2cc4c(cc2C3OC)OCO4)C(Cl)C1O.
What is the InChIKey of 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol?
The InChIKey is FFSNZTWCVNGVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-22-13-7-14-18(16(19)15(13)21)3-4-20(14)17(23-2)9-5-11-12(6-10(9)18)25-8-24-11/h5-6,13-17,21H,3-4,7-8H2,1-2H3.
What are the key properties of 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol?
17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol has a molecular weight of 367.83 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol is sourced from PubChem (CID 630363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).