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

C32H26BrFN4O3S — CID 6411474

IUPAC6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrFN4O3S/c1-2-39-27-17-22(16-24(33)29(27)40-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(41-30)36-32(38-37-28)42-19-21-12-6-8-14-25(21)34/h3-17,30,35H,2,18-19H2,1H3
InChIKeyILCXRPNJTSKRAE-UHFFFAOYSA-N
MW645.55 g/mol
LogP8.21
Rot. Bonds9

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

6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6411474) has the molecular formula C32H26BrFN4O3S and a molecular weight of 645.55 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6411474
Molecular FormulaC32H26BrFN4O3S
Molecular Weight645.55 g/mol
Exact Mass644.09
IUPAC Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrFN4O3S/c1-2-39-27-17-22(16-24(33)29(27)40-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(41-30)36-32(38-37-28)42-19-21-12-6-8-14-25(21)34/h3-17,30,35H,2,18-19H2,1H3
InChIKeyILCXRPNJTSKRAE-UHFFFAOYSA-N
XLogP8.21
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415794
(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-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
(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
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
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
(6S)-6-(2-ethoxy-5-nitrophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406259
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895168
(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402006
(6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406159

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-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-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6411474) is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-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-[(2-fluorophenyl)methylsulfanyl]-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-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ILCXRPNJTSKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN4O3S/c1-2-39-27-17-22(16-24(33)29(27)40-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(41-30)36-32(38-37-28)42-19-21-12-6-8-14-25(21)34/h3-17,30,35H,2,18-19H2,1H3.
What are the key properties of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 645.55 g/mol, XLogP of 8.21, 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-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6411474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).