4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C27H29N5O2S — CID 46322921

IUPAC4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C27H29N5O2S/c1-5-6-23(33)32-22-12-7-18(4)15-21(22)24-25(29-27(31-30-24)35-14-13-17(2)3)34-26(32)20-10-8-19(16-28)9-11-20/h7-12,15,17,26H,5-6,13-14H2,1-4H3
InChIKeyIAZOFPARQCMTOM-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.08
Rot. Bonds7

About 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 46322921) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
PubChem CID46322921
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C27H29N5O2S/c1-5-6-23(33)32-22-12-7-18(4)15-21(22)24-25(29-27(31-30-24)35-14-13-17(2)3)34-26(32)20-10-8-19(16-28)9-11-20/h7-12,15,17,26H,5-6,13-14H2,1-4H3
InChIKeyIAZOFPARQCMTOM-UHFFFAOYSA-N
XLogP6.08
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The IUPAC name of 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 46322921) is 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.
What is the SMILES notation for 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The canonical SMILES for 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2OC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The InChIKey is IAZOFPARQCMTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-5-6-23(33)32-22-12-7-18(4)15-21(22)24-25(29-27(31-30-24)35-14-13-17(2)3)34-26(32)20-10-8-19(16-28)9-11-20/h7-12,15,17,26H,5-6,13-14H2,1-4H3.
What are the key properties of 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 487.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 46322921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).