(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C27H18ClFN4O2S — CID 26366314

IUPAC(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2
InChIInChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(34-22)25-30-21-11-4-2-9-19(21)24-26(35-25)31-27(33-32-24)36-15-17-6-1-3-10-20(17)29/h1-14,25,30H,15H2/t25-/m0/s1
InChIKeyYDHKXBXYGCHNCD-VWLOTQADSA-N
MW516.99 g/mol
LogP7.39
Rot. Bonds5

About (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366314) has the molecular formula C27H18ClFN4O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID26366314
Molecular FormulaC27H18ClFN4O2S
Molecular Weight516.99 g/mol
Exact Mass516.08
IUPAC Name(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2
InChIInChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(34-22)25-30-21-11-4-2-9-19(21)24-26(35-25)31-27(33-32-24)36-15-17-6-1-3-10-20(17)29/h1-14,25,30H,15H2/t25-/m0/s1
InChIKeyYDHKXBXYGCHNCD-VWLOTQADSA-N
XLogP7.39
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.99
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-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

(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402386
3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410367
(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402880
(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)-6-(5-bromofuran-2-yl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406115
(6R)-6-[5-(2,4-dichlorophenyl)furan-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408165
6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859518
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895168
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
10-bromo-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414763
3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6418577
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26366314) is (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Fc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YDHKXBXYGCHNCD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(34-22)25-30-21-11-4-2-9-19(21)24-26(35-25)31-27(33-32-24)36-15-17-6-1-3-10-20(17)29/h1-14,25,30H,15H2/t25-/m0/s1.
What are the key properties of (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 516.99 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).