10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid

C16H17BrN2O5 — CID 70546403

IUPAC10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid
SMILESCN1CCOC2c3cccc4[nH]c(Br)c(c34)CC21.O=C(O)C(=O)O
InChIInChI=1S/C14H15BrN2O.C2H2O4/c1-17-5-6-18-13-8-3-2-4-10-12(8)9(7-11(13)17)14(15)16-10;3-1(4)2(5)6/h2-4,11,13,16H,5-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyKISVIJFFQBRCCC-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.01
Rot. Bonds

About 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid

10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid (PubChem CID 70546403) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid.

Molecular Properties

Compound Name10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid
PubChem CID70546403
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid
SMILESCN1CCOC2c3cccc4[nH]c(Br)c(c34)CC21.O=C(O)C(=O)O
InChIInChI=1S/C14H15BrN2O.C2H2O4/c1-17-5-6-18-13-8-3-2-4-10-12(8)9(7-11(13)17)14(15)16-10;3-1(4)2(5)6/h2-4,11,13,16H,5-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyKISVIJFFQBRCCC-UHFFFAOYSA-N
XLogP2.01
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate
CID 88784199
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxylic acid
CID 70526136
[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone
CID 166091744
[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 67942236
(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70118006
[(6aR,9R)-5-bromo-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70118962
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
bromomethane;10-bromo-6-methyl-4-propan-2-yl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaene
CID 91444329
(4R,7R)-10-bromo-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaene
CID 10686947

Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid?
The IUPAC name of 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid (CID 70546403) is 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid.
What is the SMILES notation for 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid?
The canonical SMILES for 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid is CN1CCOC2c3cccc4[nH]c(Br)c(c34)CC21.O=C(O)C(=O)O.
What is the InChIKey of 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid?
The InChIKey is KISVIJFFQBRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O.C2H2O4/c1-17-5-6-18-13-8-3-2-4-10-12(8)9(7-11(13)17)14(15)16-10;3-1(4)2(5)6/h2-4,11,13,16H,5-7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid?
10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid has a molecular weight of 397.23 g/mol, XLogP of 2.01, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid is sourced from PubChem (CID 70546403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).