N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide

C26H28FN3O2 — CID 90091512

IUPACN-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C26H28FN3O2/c1-26(2,3)29-25(31)24-22-16-28-12-11-23(22)32-14-13-30(24)17-19-7-4-5-10-21(19)18-8-6-9-20(27)15-18/h4-12,15-16,24H,13-14,17H2,1-3H3,(H,29,31)
InChIKeyVKAYSWURMZDTPY-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.74
Rot. Bonds4

About N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide

N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide (PubChem CID 90091512) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
PubChem CID90091512
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C26H28FN3O2/c1-26(2,3)29-25(31)24-22-16-28-12-11-23(22)32-14-13-30(24)17-19-7-4-5-10-21(19)18-8-6-9-20(27)15-18/h4-12,15-16,24H,13-14,17H2,1-3H3,(H,29,31)
InChIKeyVKAYSWURMZDTPY-UHFFFAOYSA-N
XLogP4.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide (CID 90091512) is N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1cccc(F)c1.
What is the InChIKey of N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The InChIKey is VKAYSWURMZDTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-26(2,3)29-25(31)24-22-16-28-12-11-23(22)32-14-13-30(24)17-19-7-4-5-10-21(19)18-8-6-9-20(27)15-18/h4-12,15-16,24H,13-14,17H2,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 90091512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).