[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate

C24H23N5O7S — CID 40736767

IUPAC[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O7S/c1-5-18(30)28-16-10-8-7-9-14(16)20-22(25-24(37-4)27-26-20)36-23(28)15-11-13(34-3)12-17(29(32)33)21(15)35-19(31)6-2/h7-12,23H,5-6H2,1-4H3/t23-/m1/s1
InChIKeyJMIGFPGHLXXROX-HSZRJFAPSA-N
MW525.54 g/mol
LogP4.33
Rot. Bonds7

About [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate

[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate (PubChem CID 40736767) has the molecular formula C24H23N5O7S and a molecular weight of 525.54 g/mol. Its IUPAC name is [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate.

Molecular Properties

Compound Name[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate
PubChem CID40736767
Molecular FormulaC24H23N5O7S
Molecular Weight525.54 g/mol
Exact Mass525.13
IUPAC Name[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O7S/c1-5-18(30)28-16-10-8-7-9-14(16)20-22(25-24(37-4)27-26-20)36-23(28)15-11-13(34-3)12-17(29(32)33)21(15)35-19(31)6-2/h7-12,23H,5-6H2,1-4H3/t23-/m1/s1
InChIKeyJMIGFPGHLXXROX-HSZRJFAPSA-N
XLogP4.33
TPSA146.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate?
The IUPAC name of [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate (CID 40736767) is [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate.
What is the SMILES notation for [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate?
The canonical SMILES for [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate is CCC(=O)Oc1c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(OC)cc1[N+](=O)[O-].
What is the InChIKey of [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate?
The InChIKey is JMIGFPGHLXXROX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23N5O7S/c1-5-18(30)28-16-10-8-7-9-14(16)20-22(25-24(37-4)27-26-20)36-23(28)15-11-13(34-3)12-17(29(32)33)21(15)35-19(31)6-2/h7-12,23H,5-6H2,1-4H3/t23-/m1/s1.
What are the key properties of [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate?
[4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate has a molecular weight of 525.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-nitrophenyl] propanoate is sourced from PubChem (CID 40736767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).