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

C29H29BrN4O3S — CID 6406054

IUPAC(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C29H29BrN4O3S/c1-3-5-15-38-29-32-28-25(33-34-29)21-13-9-10-14-23(21)31-27(37-28)20-16-22(30)26(24(17-20)35-4-2)36-18-19-11-7-6-8-12-19/h6-14,16-17,27,31H,3-5,15,18H2,1-2H3/t27-/m1/s1
InChIKeyXKWJBWXJFUCMKO-HHHXNRCGSA-N
MW593.55 g/mol
LogP7.67
Rot. Bonds10

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

(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406054) has the molecular formula C29H29BrN4O3S and a molecular weight of 593.55 g/mol. Its IUPAC name is (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406054
Molecular FormulaC29H29BrN4O3S
Molecular Weight593.55 g/mol
Exact Mass592.11
IUPAC Name(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C29H29BrN4O3S/c1-3-5-15-38-29-32-28-25(33-34-29)21-13-9-10-14-23(21)31-27(37-28)20-16-22(30)26(24(17-20)35-4-2)36-18-19-11-7-6-8-12-19/h6-14,16-17,27,31H,3-5,15,18H2,1-2H3/t27-/m1/s1
InChIKeyXKWJBWXJFUCMKO-HHHXNRCGSA-N
XLogP7.67
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-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
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
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
(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
4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol
CID 2895581
(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-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406001
2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6412603
4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
CID 41221752
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
2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6418386

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is XKWJBWXJFUCMKO-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29BrN4O3S/c1-3-5-15-38-29-32-28-25(33-34-29)21-13-9-10-14-23(21)31-27(37-28)20-16-22(30)26(24(17-20)35-4-2)36-18-19-11-7-6-8-12-19/h6-14,16-17,27,31H,3-5,15,18H2,1-2H3/t27-/m1/s1.
What are the key properties of (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 593.55 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).