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

C30H31ClN4O3S — CID 6415592

IUPAC6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29-26(34-35-30)22-14-9-10-15-24(22)32-28(38-29)21-17-23(31)27(25(18-21)36-4-2)37-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28,32H,3-5,11,16,19H2,1-2H3
InChIKeyIEJHOLDCDVVHHA-UHFFFAOYSA-N
MW563.12 g/mol
LogP7.96
Rot. Bonds11

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

6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415592) has the molecular formula C30H31ClN4O3S and a molecular weight of 563.12 g/mol. Its IUPAC name is 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415592
Molecular FormulaC30H31ClN4O3S
Molecular Weight563.12 g/mol
Exact Mass562.18
IUPAC Name6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29-26(34-35-30)22-14-9-10-15-24(22)32-28(38-29)21-17-23(31)27(25(18-21)36-4-2)37-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28,32H,3-5,11,16,19H2,1-2H3
InChIKeyIEJHOLDCDVVHHA-UHFFFAOYSA-N
XLogP7.96
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-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
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
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415794
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
(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
6-(3-chloro-4,5-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 19576347
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-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6418386
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
2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 99651723

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415592) is 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2.
What is the InChIKey of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is IEJHOLDCDVVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29-26(34-35-30)22-14-9-10-15-24(22)32-28(38-29)21-17-23(31)27(25(18-21)36-4-2)37-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28,32H,3-5,11,16,19H2,1-2H3.
What are the key properties of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 563.12 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).