(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol

C17H18BrNO4 — CID 25052935

IUPAC(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
SMILESCO[C@H]1CC2N3Cc4cc5c(cc4[C@@]2(C=C1Br)[C@H](O)C3)OCO5
InChIInChI=1S/C17H18BrNO4/c1-21-12-4-15-17(5-11(12)18)10-3-14-13(22-8-23-14)2-9(10)6-19(15)7-16(17)20/h2-3,5,12,15-16,20H,4,6-8H2,1H3/t12-,15?,16+,17+/m0/s1
InChIKeyPAVOBNVXYCFMDR-RWIJTLGVSA-N
MW380.24 g/mol
LogP1.91
Rot. Bonds1

About (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol

(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol (PubChem CID 25052935) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol.

Molecular Properties

Compound Name(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
PubChem CID25052935
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
SMILESCO[C@H]1CC2N3Cc4cc5c(cc4[C@@]2(C=C1Br)[C@H](O)C3)OCO5
InChIInChI=1S/C17H18BrNO4/c1-21-12-4-15-17(5-11(12)18)10-3-14-13(22-8-23-14)2-9(10)6-19(15)7-16(17)20/h2-3,5,12,15-16,20H,4,6-8H2,1H3/t12-,15?,16+,17+/m0/s1
InChIKeyPAVOBNVXYCFMDR-RWIJTLGVSA-N
XLogP1.91
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
(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
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
6,8,16-trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3,5(9),10,13-tetraene
CID 622832
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 623203
(1S,13S,15S,18S,20S)-15-methoxy-5,7,19-trioxa-12-azahexacyclo[10.5.3.01,13.02,10.04,8.018,20]icosa-2,4(8),9,16-tetraene
CID 70686930
(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
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(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
(1S,14S,17S,18S,19R)-14-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 162843615
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603

Frequently Asked Questions

What is the IUPAC name of (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol?
The IUPAC name of (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol (CID 25052935) is (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol.
What is the SMILES notation for (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol?
The canonical SMILES for (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol is CO[C@H]1CC2N3Cc4cc5c(cc4[C@@]2(C=C1Br)[C@H](O)C3)OCO5.
What is the InChIKey of (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol?
The InChIKey is PAVOBNVXYCFMDR-RWIJTLGVSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-21-12-4-15-17(5-11(12)18)10-3-14-13(22-8-23-14)2-9(10)6-19(15)7-16(17)20/h2-3,5,12,15-16,20H,4,6-8H2,1H3/t12-,15?,16+,17+/m0/s1.
What are the key properties of (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol?
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol has a molecular weight of 380.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol is sourced from PubChem (CID 25052935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).