10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H22BrN5OS — CID 22331352

IUPAC10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)OC(c1ccccn1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20-18(26-27-21)15-13-14(22)9-10-16(15)24-19(28-20)17-8-5-6-11-23-17/h5-6,8-11,13,19,24H,2-4,7,12H2,1H3
InChIKeyPKLNFPHBKCLHNK-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.87
Rot. Bonds7

About 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 22331352) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID22331352
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)OC(c1ccccn1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20-18(26-27-21)15-13-14(22)9-10-16(15)24-19(28-20)17-8-5-6-11-23-17/h5-6,8-11,13,19,24H,2-4,7,12H2,1H3
InChIKeyPKLNFPHBKCLHNK-UHFFFAOYSA-N
XLogP5.87
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 22331352) is 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)OC(c1ccccn1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PKLNFPHBKCLHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20-18(26-27-21)15-13-14(22)9-10-16(15)24-19(28-20)17-8-5-6-11-23-17/h5-6,8-11,13,19,24H,2-4,7,12H2,1H3.
What are the key properties of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 472.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 22331352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).