6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C29H28N4O2S — CID 6416088

IUPAC6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccc(OC4CCCC4)cc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C29H28N4O2S/c1-19-10-12-20(13-11-19)18-36-29-31-28-26(32-33-29)24-8-4-5-9-25(24)30-27(35-28)21-14-16-23(17-15-21)34-22-6-2-3-7-22/h4-5,8-17,22,27,30H,2-3,6-7,18H2,1H3
InChIKeyNKFZWYVTPUDQGN-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.96
Rot. Bonds6

About 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6416088) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6416088
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccc(OC4CCCC4)cc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C29H28N4O2S/c1-19-10-12-20(13-11-19)18-36-29-31-28-26(32-33-29)24-8-4-5-9-25(24)30-27(35-28)21-14-16-23(17-15-21)34-22-6-2-3-7-22/h4-5,8-17,22,27,30H,2-3,6-7,18H2,1H3
InChIKeyNKFZWYVTPUDQGN-UHFFFAOYSA-N
XLogP6.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895353
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406352
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141028
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141029
4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406510
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406110

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6416088) is 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Cc1ccc(CSc2nnc3c(n2)OC(c2ccc(OC4CCCC4)cc2)Nc2ccccc2-3)cc1.
What is the InChIKey of 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is NKFZWYVTPUDQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-19-10-12-20(13-11-19)18-36-29-31-28-26(32-33-29)24-8-4-5-9-25(24)30-27(35-28)21-14-16-23(17-15-21)34-22-6-2-3-7-22/h4-5,8-17,22,27,30H,2-3,6-7,18H2,1H3.
What are the key properties of 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 496.64 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6416088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).