4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

C24H17F6N3O3 — CID 15896177

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H17F6N3O3/c25-23(26,27)15-8-13(9-16(10-15)24(28,29)30)12-33-6-7-36-21-19(22(33)35)17(11-18(32-21)20(31)34)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H2,31,34)
InChIKeyDVERXRKWMQYHAV-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.92
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (PubChem CID 15896177) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
PubChem CID15896177
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H17F6N3O3/c25-23(26,27)15-8-13(9-16(10-15)24(28,29)30)12-33-6-7-36-21-19(22(33)35)17(11-18(32-21)20(31)34)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H2,31,34)
InChIKeyDVERXRKWMQYHAV-UHFFFAOYSA-N
XLogP4.92
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.92
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]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (CID 15896177) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is NC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The InChIKey is DVERXRKWMQYHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c25-23(26,27)15-8-13(9-16(10-15)24(28,29)30)12-33-6-7-36-21-19(22(33)35)17(11-18(32-21)20(31)34)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H2,31,34).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 4.92, 4 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]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 15896177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).