6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C28H27BrN4O3S — CID 6415794

IUPAC6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C28H27BrN4O3S/c1-3-14-37-28-31-27-24(32-33-28)20-12-8-9-13-22(20)30-26(36-27)19-15-21(29)25(23(16-19)34-4-2)35-17-18-10-6-5-7-11-18/h5-13,15-16,26,30H,3-4,14,17H2,1-2H3
InChIKeyQINRYDKFUXYTBY-UHFFFAOYSA-N
MW579.52 g/mol
LogP7.28
Rot. Bonds9

About 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415794) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415794
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C28H27BrN4O3S/c1-3-14-37-28-31-27-24(32-33-28)20-12-8-9-13-22(20)30-26(36-27)19-15-21(29)25(23(16-19)34-4-2)35-17-18-10-6-5-7-11-18/h5-13,15-16,26,30H,3-4,14,17H2,1-2H3
InChIKeyQINRYDKFUXYTBY-UHFFFAOYSA-N
XLogP7.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406054
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411474
6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415592
(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027287
(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 98159427
(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403708
2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6406081
2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6401810
6-(3-chloro-4,5-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 19576347
4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol
CID 41140936
4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol
CID 2895581
2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406001

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415794) is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QINRYDKFUXYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-3-14-37-28-31-27-24(32-33-28)20-12-8-9-13-22(20)30-26(36-27)19-15-21(29)25(23(16-19)34-4-2)35-17-18-10-6-5-7-11-18/h5-13,15-16,26,30H,3-4,14,17H2,1-2H3.
What are the key properties of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 579.52 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).