[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate

C25H25N5O7S — CID 40736708

IUPAC[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H25N5O7S/c1-5-6-11-38-25-26-23-21(27-28-25)17-9-7-8-10-19(17)29(14(2)31)24(37-23)18-12-16(35-4)13-20(30(33)34)22(18)36-15(3)32/h7-10,12-13,24H,5-6,11H2,1-4H3/t24-/m0/s1
InChIKeyNYMBJDANFDBXNJ-DEOSSOPVSA-N
MW539.57 g/mol
LogP4.72
Rot. Bonds8

About [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate

[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate (PubChem CID 40736708) has the molecular formula C25H25N5O7S and a molecular weight of 539.57 g/mol. Its IUPAC name is [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate
PubChem CID40736708
Molecular FormulaC25H25N5O7S
Molecular Weight539.57 g/mol
Exact Mass539.15
IUPAC Name[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H25N5O7S/c1-5-6-11-38-25-26-23-21(27-28-25)17-9-7-8-10-19(17)29(14(2)31)24(37-23)18-12-16(35-4)13-20(30(33)34)22(18)36-15(3)32/h7-10,12-13,24H,5-6,11H2,1-4H3/t24-/m0/s1
InChIKeyNYMBJDANFDBXNJ-DEOSSOPVSA-N
XLogP4.72
TPSA146.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate?
The IUPAC name of [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate (CID 40736708) is [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate.
What is the SMILES notation for [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate?
The canonical SMILES for [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate is CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate?
The InChIKey is NYMBJDANFDBXNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25N5O7S/c1-5-6-11-38-25-26-23-21(27-28-25)17-9-7-8-10-19(17)29(14(2)31)24(37-23)18-12-16(35-4)13-20(30(33)34)22(18)36-15(3)32/h7-10,12-13,24H,5-6,11H2,1-4H3/t24-/m0/s1.
What are the key properties of [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate?
[2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate has a molecular weight of 539.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxy-6-nitrophenyl] acetate is sourced from PubChem (CID 40736708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).