(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C19H16BrN3O2S — CID 71530753

IUPAC(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)s3)N2C1=O
InChIInChI=1S/C19H16BrN3O2S/c1-2-22-18(24)13-9-11-10-5-3-4-6-12(10)21-16(11)17(23(13)19(22)25)14-7-8-15(20)26-14/h3-8,13,17,21H,2,9H2,1H3/t13-,17+/m1/s1
InChIKeyVJRFKHSBKSOGIJ-DYVFJYSZSA-N
MW430.33 g/mol
LogP4.29
Rot. Bonds2

About (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 71530753) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID71530753
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)s3)N2C1=O
InChIInChI=1S/C19H16BrN3O2S/c1-2-22-18(24)13-9-11-10-5-3-4-6-12(10)21-16(11)17(23(13)19(22)25)14-7-8-15(20)26-14/h3-8,13,17,21H,2,9H2,1H3/t13-,17+/m1/s1
InChIKeyVJRFKHSBKSOGIJ-DYVFJYSZSA-N
XLogP4.29
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Related Compounds

(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 71530881
(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
4-bromo-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767057
13-butyl-10-pyridin-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500614
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-ethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 44587699
(10S,15R)-13-(2-morpholin-4-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70195247
(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 66938714

Frequently Asked Questions

What is the IUPAC name of (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 71530753) is (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)s3)N2C1=O.
What is the InChIKey of (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is VJRFKHSBKSOGIJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-2-22-18(24)13-9-11-10-5-3-4-6-12(10)21-16(11)17(23(13)19(22)25)14-7-8-15(20)26-14/h3-8,13,17,21H,2,9H2,1H3/t13-,17+/m1/s1.
What are the key properties of (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 430.33 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 71530753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).