(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

C20H22N4OS — CID 6407975

IUPAC(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
SMILESC=CCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C20H22N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(25-19)14-10-8-13(2)9-11-14/h3-8,14,18,21H,1,9-12H2,2H3/t14-,18+/m1/s1
InChIKeyHULRFKHPBCLKFO-KDOFPFPSSA-N
MW366.49 g/mol
LogP4.69
Rot. Bonds4

About (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

(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 (PubChem CID 6407975) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6407975
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(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
SMILESC=CCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C20H22N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(25-19)14-10-8-13(2)9-11-14/h3-8,14,18,21H,1,9-12H2,2H3/t14-,18+/m1/s1
InChIKeyHULRFKHPBCLKFO-KDOFPFPSSA-N
XLogP4.69
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2.
What is the InChIKey of (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?
The InChIKey is HULRFKHPBCLKFO-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(25-19)14-10-8-13(2)9-11-14/h3-8,14,18,21H,1,9-12H2,2H3/t14-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6407975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).