4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C27H23F6N3O2 — CID 15896167

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESO=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N3O2/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20/h1-5,10-13,20,34H,6-9,14-15H2
InChIKeyYRDKAMHJIZMXBU-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.07
Rot. Bonds6

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896167) has the molecular formula C27H23F6N3O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896167
Molecular FormulaC27H23F6N3O2
Molecular Weight535.49 g/mol
Exact Mass535.17
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESO=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N3O2/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20/h1-5,10-13,20,34H,6-9,14-15H2
InChIKeyYRDKAMHJIZMXBU-UHFFFAOYSA-N
XLogP6.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896167) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is O=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is YRDKAMHJIZMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20/h1-5,10-13,20,34H,6-9,14-15H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 535.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).