(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid

C22H21BrN4O4 — CID 167287572

IUPAC(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
SMILESC[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cc(Br)cc(C(=O)O)c3n21
InChIInChI=1S/C22H21BrN4O4/c1-12-5-2-3-8-24-19(28)13-6-4-7-14(9-13)20(29)26-22-25-17-11-15(23)10-16(21(30)31)18(17)27(12)22/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,24,28)(H,30,31)(H,25,26,29)/t12-/m0/s1
InChIKeyXRDLTPRMWILCHA-LBPRGKRZSA-N
MW485.34 g/mol
LogP4.22
Rot. Bonds1

About (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid

(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid (PubChem CID 167287572) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid.

Molecular Properties

Compound Name(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
PubChem CID167287572
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
SMILESC[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cc(Br)cc(C(=O)O)c3n21
InChIInChI=1S/C22H21BrN4O4/c1-12-5-2-3-8-24-19(28)13-6-4-7-14(9-13)20(29)26-22-25-17-11-15(23)10-16(21(30)31)18(17)27(12)22/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,24,28)(H,30,31)(H,25,26,29)/t12-/m0/s1
InChIKeyXRDLTPRMWILCHA-LBPRGKRZSA-N
XLogP4.22
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid 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

13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454191
(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454251
ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
CID 167287507
(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454561
10-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-13-methyl-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454273
10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454297
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454321
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467
6-bromo-2,3-dimethylbenzimidazole-4-carboxylic acid
CID 83902984
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
CID 63606105

Frequently Asked Questions

What is the IUPAC name of (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid?
The IUPAC name of (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid (CID 167287572) is (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid.
What is the SMILES notation for (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid?
The canonical SMILES for (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid is C[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cc(Br)cc(C(=O)O)c3n21.
What is the InChIKey of (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid?
The InChIKey is XRDLTPRMWILCHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-12-5-2-3-8-24-19(28)13-6-4-7-14(9-13)20(29)26-22-25-17-11-15(23)10-16(21(30)31)18(17)27(12)22/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,24,28)(H,30,31)(H,25,26,29)/t12-/m0/s1.
What are the key properties of (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid?
(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid has a molecular weight of 485.34 g/mol, XLogP of 4.22, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid is sourced from PubChem (CID 167287572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).