(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H21BrN4O2S — CID 41117971

IUPAC(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H21BrN4O2S/c1-2-3-4-12-29-21-24-20-19(25-26-21)16-13-14(22)7-9-17(16)23-18(28-20)10-8-15-6-5-11-27-15/h5-11,13,18,23H,2-4,12H2,1H3/b10-8+/t18-/m0/s1
InChIKeyPBMZGSKDKRXQNC-LNENJAERSA-N
MW473.40 g/mol
LogP6.02
Rot. Bonds7

About (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41117971) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID41117971
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H21BrN4O2S/c1-2-3-4-12-29-21-24-20-19(25-26-21)16-13-14(22)7-9-17(16)23-18(28-20)10-8-15-6-5-11-27-15/h5-11,13,18,23H,2-4,12H2,1H3/b10-8+/t18-/m0/s1
InChIKeyPBMZGSKDKRXQNC-LNENJAERSA-N
XLogP6.02
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41117971) is (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PBMZGSKDKRXQNC-LNENJAERSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-2-3-4-12-29-21-24-20-19(25-26-21)16-13-14(22)7-9-17(16)23-18(28-20)10-8-15-6-5-11-27-15/h5-11,13,18,23H,2-4,12H2,1H3/b10-8+/t18-/m0/s1.
What are the key properties of (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 473.40 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-[(E)-2-(furan-2-yl)ethenyl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41117971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).