3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide

C22H18FN3O3 — CID 134808627

IUPAC3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(n2)CN(Cc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C22H18FN3O3/c23-17-6-4-14(5-7-17)11-26-12-19-20(29-13-21(26)27)9-8-18(25-19)15-2-1-3-16(10-15)22(24)28/h1-10H,11-13H2,(H2,24,28)
InChIKeyVBRXGNRGYJMACR-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.91
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide

3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide (PubChem CID 134808627) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
PubChem CID134808627
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(n2)CN(Cc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C22H18FN3O3/c23-17-6-4-14(5-7-17)11-26-12-19-20(29-13-21(26)27)9-8-18(25-19)15-2-1-3-16(10-15)22(24)28/h1-10H,11-13H2,(H2,24,28)
InChIKeyVBRXGNRGYJMACR-UHFFFAOYSA-N
XLogP2.91
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide (CID 134808627) is 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide is NC(=O)c1cccc(-c2ccc3c(n2)CN(Cc2ccc(F)cc2)C(=O)CO3)c1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide?
The InChIKey is VBRXGNRGYJMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-17-6-4-14(5-7-17)11-26-12-19-20(29-13-21(26)27)9-8-18(25-19)15-2-1-3-16(10-15)22(24)28/h1-10H,11-13H2,(H2,24,28).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide?
3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide has a molecular weight of 391.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide is sourced from PubChem (CID 134808627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).