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

C24H19F6N3O2 — CID 15896164

IUPAC8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESNCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H19F6N3O2/c25-23(26,27)16-8-14(9-17(10-16)24(28,29)30)13-33-6-7-35-21-20(22(33)34)19(11-18(12-31)32-21)15-4-2-1-3-5-15/h1-5,8-11H,6-7,12-13,31H2
InChIKeyASONASPUZYELBH-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.28
Rot. Bonds4

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

8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896164) has the molecular formula C24H19F6N3O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896164
Molecular FormulaC24H19F6N3O2
Molecular Weight495.42 g/mol
Exact Mass495.14
IUPAC Name8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESNCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H19F6N3O2/c25-23(26,27)16-8-14(9-17(10-16)24(28,29)30)13-33-6-7-35-21-20(22(33)34)19(11-18(12-31)32-21)15-4-2-1-3-5-15/h1-5,8-11H,6-7,12-13,31H2
InChIKeyASONASPUZYELBH-UHFFFAOYSA-N
XLogP5.28
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896164) is 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is ASONASPUZYELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O2/c25-23(26,27)16-8-14(9-17(10-16)24(28,29)30)13-33-6-7-35-21-20(22(33)34)19(11-18(12-31)32-21)15-4-2-1-3-5-15/h1-5,8-11H,6-7,12-13,31H2.
What are the key properties of 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 495.42 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).