(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate

C15H17BrN4O5S — CID 59020325

IUPAC(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1CCCOc2cccc(c2)Nc2ncc(Br)c(n2)N1
InChIInChI=1S/C15H17BrN4O5S/c16-13-8-17-15-19-10-3-1-5-12(7-10)24-6-2-4-11(18-14(13)20-15)9-25-26(21,22)23/h1,3,5,7-8,11H,2,4,6,9H2,(H,21,22,23)(H2,17,18,19,20)
InChIKeyWYBOVPCZRRDQKZ-UHFFFAOYSA-N
MW445.30 g/mol
LogP2.76
Rot. Bonds3

About (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate

(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate (PubChem CID 59020325) has the molecular formula C15H17BrN4O5S and a molecular weight of 445.30 g/mol. Its IUPAC name is (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
PubChem CID59020325
Molecular FormulaC15H17BrN4O5S
Molecular Weight445.30 g/mol
Exact Mass444.01
IUPAC Name(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1CCCOc2cccc(c2)Nc2ncc(Br)c(n2)N1
InChIInChI=1S/C15H17BrN4O5S/c16-13-8-17-15-19-10-3-1-5-12(7-10)24-6-2-4-11(18-14(13)20-15)9-25-26(21,22)23/h1,3,5,7-8,11H,2,4,6,9H2,(H,21,22,23)(H2,17,18,19,20)
InChIKeyWYBOVPCZRRDQKZ-UHFFFAOYSA-N
XLogP2.76
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate 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

6-bromo-12-oxa-2,4,8,18-tetrazatricyclo[11.3.1.13,7]octadeca-1(17),3,5,7(18),13,15-hexaene-14-sulfonamide
CID 59020323
6-bromo-N-(oxiran-2-ylmethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020446
(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
CID 59020440
(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide
CID 45279327
2-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-10-yl)propan-2-ol
CID 59020337
2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
CID 59020404
6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020317
15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 167049765
6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)
CID 173029589
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
23-methoxy-N-methyl-6-(trifluoromethyl)-14,21-dioxa-2,4,8,28-tetrazatetracyclo[20.3.1.13,7.19,13]octacosa-1(26),3,5,7(28),9,11,13(27),22,24-nonaene-10-carboxamide
CID 156831408
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321

Frequently Asked Questions

What is the IUPAC name of (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate?
The IUPAC name of (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate (CID 59020325) is (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate.
What is the SMILES notation for (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate?
The canonical SMILES for (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate is O=S(=O)(O)OCC1CCCOc2cccc(c2)Nc2ncc(Br)c(n2)N1.
What is the InChIKey of (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate?
The InChIKey is WYBOVPCZRRDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5S/c16-13-8-17-15-19-10-3-1-5-12(7-10)24-6-2-4-11(18-14(13)20-15)9-25-26(21,22)23/h1,3,5,7-8,11H,2,4,6,9H2,(H,21,22,23)(H2,17,18,19,20).
What are the key properties of (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate?
(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate has a molecular weight of 445.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate is sourced from PubChem (CID 59020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).