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

C23H26N4O2S — CID 42398473

IUPAC7-(cyclohexen-1-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=CCCCC4)cc3C2)o1
InChIInChI=1S/C23H26N4O2S/c1-26-16-24-25-23(26)30-22-10-8-20(29-22)15-27-11-12-28-21-9-7-18(13-19(21)14-27)17-5-3-2-4-6-17/h5,7-10,13,16H,2-4,6,11-12,14-15H2,1H3
InChIKeyMVXLLRBRTLDXKP-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.91
Rot. Bonds5

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

7-(cyclohexen-1-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 42398473) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 7-(cyclohexen-1-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-(cyclohexen-1-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42398473
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name7-(cyclohexen-1-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=CCCCC4)cc3C2)o1
InChIInChI=1S/C23H26N4O2S/c1-26-16-24-25-23(26)30-22-10-8-20(29-22)15-27-11-12-28-21-9-7-18(13-19(21)14-27)17-5-3-2-4-6-17/h5,7-10,13,16H,2-4,6,11-12,14-15H2,1H3
InChIKeyMVXLLRBRTLDXKP-UHFFFAOYSA-N
XLogP4.91
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(cyclohexen-1-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-(cyclohexen-1-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-(cyclohexen-1-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42398473) is 7-(cyclohexen-1-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-(cyclohexen-1-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-(cyclohexen-1-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=CCCCC4)cc3C2)o1.
What is the InChIKey of 7-(cyclohexen-1-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 MVXLLRBRTLDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26-16-24-25-23(26)30-22-10-8-20(29-22)15-27-11-12-28-21-9-7-18(13-19(21)14-27)17-5-3-2-4-6-17/h5,7-10,13,16H,2-4,6,11-12,14-15H2,1H3.
What are the key properties of 7-(cyclohexen-1-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(cyclohexen-1-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 422.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexen-1-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 42398473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).