8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C21H20ClFN4O — CID 71548585

IUPAC8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESFc1cccnc1C1CCC(c2nnc3n2-c2ccc(Cl)cc2COC3)CC1
InChIInChI=1S/C21H20ClFN4O/c22-16-7-8-18-15(10-16)11-28-12-19-25-26-21(27(18)19)14-5-3-13(4-6-14)20-17(23)2-1-9-24-20/h1-2,7-10,13-14H,3-6,11-12H2
InChIKeyPOEADJSGXPICAH-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.93
Rot. Bonds2

About 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 71548585) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID71548585
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESFc1cccnc1C1CCC(c2nnc3n2-c2ccc(Cl)cc2COC3)CC1
InChIInChI=1S/C21H20ClFN4O/c22-16-7-8-18-15(10-16)11-28-12-19-25-26-21(27(18)19)14-5-3-13(4-6-14)20-17(23)2-1-9-24-20/h1-2,7-10,13-14H,3-6,11-12H2
InChIKeyPOEADJSGXPICAH-UHFFFAOYSA-N
XLogP4.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 71548585) is 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is Fc1cccnc1C1CCC(c2nnc3n2-c2ccc(Cl)cc2COC3)CC1.
What is the InChIKey of 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is POEADJSGXPICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-16-7-8-18-15(10-16)11-28-12-19-25-26-21(27(18)19)14-5-3-13(4-6-14)20-17(23)2-1-9-24-20/h1-2,7-10,13-14H,3-6,11-12H2.
What are the key properties of 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 398.87 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 71548585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).