7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H26N4O2S — CID 42421617

IUPAC7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cnnc1Sc1ccc(CN2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)o1
InChIInChI=1S/C27H26N4O2S/c1-30-18-28-29-27(30)34-26-11-9-24(33-26)17-31-12-13-32-25-10-8-22(15-23(25)16-31)21-7-6-19-4-2-3-5-20(19)14-21/h2-5,8-11,14-15,18H,6-7,12-13,16-17H2,1H3
InChIKeyJKCXSNAEDXAZQH-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.44
Rot. Bonds5

About 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42421617) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42421617
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cnnc1Sc1ccc(CN2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)o1
InChIInChI=1S/C27H26N4O2S/c1-30-18-28-29-27(30)34-26-11-9-24(33-26)17-31-12-13-32-25-10-8-22(15-23(25)16-31)21-7-6-19-4-2-3-5-20(19)14-21/h2-5,8-11,14-15,18H,6-7,12-13,16-17H2,1H3
InChIKeyJKCXSNAEDXAZQH-UHFFFAOYSA-N
XLogP5.44
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42421617) is 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cn1cnnc1Sc1ccc(CN2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)o1.
What is the InChIKey of 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JKCXSNAEDXAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-30-18-28-29-27(30)34-26-11-9-24(33-26)17-31-12-13-32-25-10-8-22(15-23(25)16-31)21-7-6-19-4-2-3-5-20(19)14-21/h2-5,8-11,14-15,18H,6-7,12-13,16-17H2,1H3.
What are the key properties of 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 470.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydronaphthalen-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42421617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).