(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H23N5O3S — CID 26366065

IUPAC(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21-19(25-26-22)17-11-5-6-12-18(17)23-20(30-21)15-9-8-10-16(14-15)27(28)29/h5-6,8-12,14,20,23H,2-4,7,13H2,1H3/t20-/m0/s1
InChIKeyZYMNNQUNBFSBMO-FQEVSTJZSA-N
MW437.53 g/mol
LogP5.62
Rot. Bonds8

About (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366065) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID26366065
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2
InChIInChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21-19(25-26-22)17-11-5-6-12-18(17)23-20(30-21)15-9-8-10-16(14-15)27(28)29/h5-6,8-12,14,20,23H,2-4,7,13H2,1H3/t20-/m0/s1
InChIKeyZYMNNQUNBFSBMO-FQEVSTJZSA-N
XLogP5.62
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26366065) is (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZYMNNQUNBFSBMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21-19(25-26-22)17-11-5-6-12-18(17)23-20(30-21)15-9-8-10-16(14-15)27(28)29/h5-6,8-12,14,20,23H,2-4,7,13H2,1H3/t20-/m0/s1.
What are the key properties of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 437.53 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).