6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H26N4O2 — CID 58673960

IUPAC6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCOc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2
InChIInChI=1S/C21H26N4O2/c1-4-11-26-21-23-20-18(24-25-21)16-7-5-6-8-17(16)22-19(27-20)15-10-9-13(2)12-14(15)3/h5-9,14-15,19,22H,4,10-12H2,1-3H3
InChIKeyYARHNWOIIJXKJO-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.45
Rot. Bonds4

About 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 58673960) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID58673960
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCOc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2
InChIInChI=1S/C21H26N4O2/c1-4-11-26-21-23-20-18(24-25-21)16-7-5-6-8-17(16)22-19(27-20)15-10-9-13(2)12-14(15)3/h5-9,14-15,19,22H,4,10-12H2,1-3H3
InChIKeyYARHNWOIIJXKJO-UHFFFAOYSA-N
XLogP4.45
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 58673957
(6R)-3-benzylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41222045
3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine
CID 59754471
(6R)-10-bromo-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403580
(6R)-10-bromo-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41123082
(6S)-6-[(1R)-4-methylcyclohex-3-en-1-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401365
(6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140516
(6S)-6-[(1S)-4-methylcyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407975
3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 11839779
(6R)-6-[(2S,3R,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141014
3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 58673302
(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408748

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 58673960) is 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCOc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2.
What is the InChIKey of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YARHNWOIIJXKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-11-26-21-23-20-18(24-25-21)16-7-5-6-8-17(16)22-19(27-20)15-10-9-13(2)12-14(15)3/h5-9,14-15,19,22H,4,10-12H2,1-3H3.
What are the key properties of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 366.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 58673960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).