7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C23H22FN3O2 — CID 134808953

IUPAC7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(NCc3cccc(F)c3)ccc2OCC1=O
InChIInChI=1S/C23H22FN3O2/c1-16-5-2-3-7-18(16)13-27-14-20-21(29-15-23(27)28)9-10-22(26-20)25-12-17-6-4-8-19(24)11-17/h2-11H,12-15H2,1H3,(H,25,26)
InChIKeyVPNYPEXBHCPBFC-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.06
Rot. Bonds5

About 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134808953) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134808953
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(NCc3cccc(F)c3)ccc2OCC1=O
InChIInChI=1S/C23H22FN3O2/c1-16-5-2-3-7-18(16)13-27-14-20-21(29-15-23(27)28)9-10-22(26-20)25-12-17-6-4-8-19(24)11-17/h2-11H,12-15H2,1H3,(H,25,26)
InChIKeyVPNYPEXBHCPBFC-UHFFFAOYSA-N
XLogP4.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134808953) is 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1ccccc1CN1Cc2nc(NCc3cccc(F)c3)ccc2OCC1=O.
What is the InChIKey of 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is VPNYPEXBHCPBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-16-5-2-3-7-18(16)13-27-14-20-21(29-15-23(27)28)9-10-22(26-20)25-12-17-6-4-8-19(24)11-17/h2-11H,12-15H2,1H3,(H,25,26).
What are the key properties of 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 391.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methylamino]-4-[(2-methylphenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134808953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).