(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

C19H18BrN3O2 — CID 54450709

IUPAC(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESCC(C)(O)C#Cc1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChIInChI=1S/C19H18BrN3O2/c1-19(2,25)9-8-13-17-15-7-4-10-22(15)18(24)16-12(20)5-3-6-14(16)23(17)11-21-13/h3,5-6,11,15,25H,4,7,10H2,1-2H3/t15-/m0/s1
InChIKeyWUTRSHVYXGERHS-HNNXBMFYSA-N
MW400.28 g/mol
LogP3.05
Rot. Bonds

About (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (PubChem CID 54450709) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.

Molecular Properties

Compound Name(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
PubChem CID54450709
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESCC(C)(O)C#Cc1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChIInChI=1S/C19H18BrN3O2/c1-19(2,25)9-8-13-17-15-7-4-10-22(15)18(24)16-12(20)5-3-6-14(16)23(17)11-21-13/h3,5-6,11,15,25H,4,7,10H2,1-2H3/t15-/m0/s1
InChIKeyWUTRSHVYXGERHS-HNNXBMFYSA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The IUPAC name of (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (CID 54450709) is (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.
What is the SMILES notation for (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The canonical SMILES for (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is CC(C)(O)C#Cc1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2.
What is the InChIKey of (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The InChIKey is WUTRSHVYXGERHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-19(2,25)9-8-13-17-15-7-4-10-22(15)18(24)16-12(20)5-3-6-14(16)23(17)11-21-13/h3,5-6,11,15,25H,4,7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one has a molecular weight of 400.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is sourced from PubChem (CID 54450709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).