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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Related Compounds

N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
2-((3-fluorophenoxy)methyl)-6-(4-fluorophenyl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008456
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide
CID 118255620
6-(4-Fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-1,6-naphthyridin-5-one
CID 90645521
6-(4-(4-Fluorophenoxy)-3-(morpholinomethyl)phenyl)picolin-amide
CID 86274510
6-Benzyl-2-[(3-fluorophenoxy)methyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 90645515
4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134805573
7-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134805575
4-[(2-fluorophenyl)methyl]-7-phenylmethoxy-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134805893

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).