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

C21H14FN5O4S — CID 6410367

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1
InChIInChI=1S/C21H14FN5O4S/c22-14-7-3-1-5-12(14)11-32-21-24-20-18(25-26-21)13-6-2-4-8-15(13)23-19(31-20)16-9-10-17(30-16)27(28)29/h1-10,19,23H,11H2
InChIKeyNHWCOUWWZNHNBI-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.97
Rot. Bonds5

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

3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410367) has the molecular formula C21H14FN5O4S and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6410367
Molecular FormulaC21H14FN5O4S
Molecular Weight451.44 g/mol
Exact Mass451.08
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1
InChIInChI=1S/C21H14FN5O4S/c22-14-7-3-1-5-12(14)11-32-21-24-20-18(25-26-21)13-6-2-4-8-15(13)23-19(31-20)16-9-10-17(30-16)27(28)29/h1-10,19,23H,11H2
InChIKeyNHWCOUWWZNHNBI-UHFFFAOYSA-N
XLogP4.97
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402006
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895168
(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
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859518
(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401869
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402896
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410367) is 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is O=[N+]([O-])c1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is NHWCOUWWZNHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O4S/c22-14-7-3-1-5-12(14)11-32-21-24-20-18(25-26-21)13-6-2-4-8-15(13)23-19(31-20)16-9-10-17(30-16)27(28)29/h1-10,19,23H,11H2.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 451.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).