(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

C30H33ClN4OS — CID 41141014

IUPAC(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
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1
InChIInChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36-27)33-29(35-34-26)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27,32H,8,14-17H2,1-3H3/t18-,22+,23+,27-/m1/s1
InChIKeyOLNKEKWBPYGVQG-IJPNPREFSA-N
MW533.14 g/mol
LogP8.02
Rot. Bonds4

About (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

(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 (PubChem CID 41141014) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41141014
Molecular FormulaC30H33ClN4OS
Molecular Weight533.14 g/mol
Exact Mass532.21
IUPAC Name(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
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1
InChIInChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36-27)33-29(35-34-26)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27,32H,8,14-17H2,1-3H3/t18-,22+,23+,27-/m1/s1
InChIKeyOLNKEKWBPYGVQG-IJPNPREFSA-N
XLogP8.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402002
(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
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403584
(6S)-6-(5-bromofuran-2-yl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406115
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406110
3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
CID 40736671
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051
methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 2895883
(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236719

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC2=CCCC(C)(C)[C@H]2C[C@@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1.
What is the InChIKey of (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?
The InChIKey is OLNKEKWBPYGVQG-IJPNPREFSA-N. The full InChI is InChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36-27)33-29(35-34-26)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27,32H,8,14-17H2,1-3H3/t18-,22+,23+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.14 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41141014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).