(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H16N4O2S — CID 6401878

IUPAC(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](/C(C)=C\c1ccco1)Nc1ccccc1-2
InChIInChI=1S/C18H16N4O2S/c1-11(10-12-6-5-9-23-12)16-19-14-8-4-3-7-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10,16,19H,1-2H3/b11-10-/t16-/m1/s1
InChIKeyZJDCQBMAZADYHN-BLIJAFNYSA-N
MW352.42 g/mol
LogP4.09
Rot. Bonds3

About (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6401878) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6401878
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](/C(C)=C\c1ccco1)Nc1ccccc1-2
InChIInChI=1S/C18H16N4O2S/c1-11(10-12-6-5-9-23-12)16-19-14-8-4-3-7-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10,16,19H,1-2H3/b11-10-/t16-/m1/s1
InChIKeyZJDCQBMAZADYHN-BLIJAFNYSA-N
XLogP4.09
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6R)-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401877
(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408411
(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402901
(6R)-6-[(E)-1-phenylprop-1-en-2-yl]-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7242714
3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6797318
(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405930
(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
CID 7348927
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6401878) is (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@H](/C(C)=C\c1ccco1)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZJDCQBMAZADYHN-BLIJAFNYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11(10-12-6-5-9-23-12)16-19-14-8-4-3-7-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10,16,19H,1-2H3/b11-10-/t16-/m1/s1.
What are the key properties of (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 352.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).