1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C29H30N4O3S — CID 6406463

IUPAC1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H30N4O3S/c1-4-6-11-18-37-29-30-27-26(31-32-29)22-14-9-10-15-23(22)33(19(3)34)28(36-27)25-21-13-8-7-12-20(21)16-17-24(25)35-5-2/h7-10,12-17,28H,4-6,11,18H2,1-3H3/t28-/m1/s1
InChIKeyFPZBQAQTKMGGGB-MUUNZHRXSA-N
MW514.65 g/mol
LogP6.82
Rot. Bonds8

About 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406463) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406463
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H30N4O3S/c1-4-6-11-18-37-29-30-27-26(31-32-29)22-14-9-10-15-23(22)33(19(3)34)28(36-27)25-21-13-8-7-12-20(21)16-17-24(25)35-5-2/h7-10,12-17,28H,4-6,11,18H2,1-3H3/t28-/m1/s1
InChIKeyFPZBQAQTKMGGGB-MUUNZHRXSA-N
XLogP6.82
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406463) is 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is FPZBQAQTKMGGGB-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-4-6-11-18-37-29-30-27-26(31-32-29)22-14-9-10-15-23(22)33(19(3)34)28(36-27)25-21-13-8-7-12-20(21)16-17-24(25)35-5-2/h7-10,12-17,28H,4-6,11,18H2,1-3H3/t28-/m1/s1.
What are the key properties of 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 514.65 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).