4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride

C24H21ClF6N2O — CID 44816021

IUPAC4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1.Cl
InChIInChI=1S/C24H20F6N2O.ClH/c1-15(17-11-18(23(25,26)27)13-19(12-17)24(28,29)30)32-9-10-33-22-21(14-32)20(7-8-31-22)16-5-3-2-4-6-16;/h2-8,11-13,15H,9-10,14H2,1H3;1H
InChIKeyRALWKUCWJAFYEW-UHFFFAOYSA-N
MW502.89 g/mol
LogP7.16
Rot. Bonds3

About 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride

4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride (PubChem CID 44816021) has the molecular formula C24H21ClF6N2O and a molecular weight of 502.89 g/mol. Its IUPAC name is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride.

Molecular Properties

Compound Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride
PubChem CID44816021
Molecular FormulaC24H21ClF6N2O
Molecular Weight502.89 g/mol
Exact Mass502.12
IUPAC Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1.Cl
InChIInChI=1S/C24H20F6N2O.ClH/c1-15(17-11-18(23(25,26)27)13-19(12-17)24(28,29)30)32-9-10-33-22-21(14-32)20(7-8-31-22)16-5-3-2-4-6-16;/h2-8,11-13,15H,9-10,14H2,1H3;1H
InChIKeyRALWKUCWJAFYEW-UHFFFAOYSA-N
XLogP7.16
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride?
The IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride (CID 44816021) is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride.
What is the SMILES notation for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride?
The canonical SMILES for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1.Cl.
What is the InChIKey of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride?
The InChIKey is RALWKUCWJAFYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O.ClH/c1-15(17-11-18(23(25,26)27)13-19(12-17)24(28,29)30)32-9-10-33-22-21(14-32)20(7-8-31-22)16-5-3-2-4-6-16;/h2-8,11-13,15H,9-10,14H2,1H3;1H.
What are the key properties of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride?
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride has a molecular weight of 502.89 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine;hydrochloride is sourced from PubChem (CID 44816021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).