7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

C22H24ClFN2O2 — CID 134806523

IUPAC7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3cccc(Cl)c3)CCC2OCCN1Cc1ccccc1F
InChIInChI=1S/C22H24ClFN2O2/c23-18-6-3-4-16(12-18)13-25-9-8-21-19(15-25)22(27)26(10-11-28-21)14-17-5-1-2-7-20(17)24/h1-7,12,19,21H,8-11,13-15H2
InChIKeyRPEDYTWIRQYFMF-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.73
Rot. Bonds4

About 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (PubChem CID 134806523) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134806523
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3cccc(Cl)c3)CCC2OCCN1Cc1ccccc1F
InChIInChI=1S/C22H24ClFN2O2/c23-18-6-3-4-16(12-18)13-25-9-8-21-19(15-25)22(27)26(10-11-28-21)14-17-5-1-2-7-20(17)24/h1-7,12,19,21H,8-11,13-15H2
InChIKeyRPEDYTWIRQYFMF-UHFFFAOYSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (CID 134806523) is 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is O=C1C2CN(Cc3cccc(Cl)c3)CCC2OCCN1Cc1ccccc1F.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The InChIKey is RPEDYTWIRQYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c23-18-6-3-4-16(12-18)13-25-9-8-21-19(15-25)22(27)26(10-11-28-21)14-17-5-1-2-7-20(17)24/h1-7,12,19,21H,8-11,13-15H2.
What are the key properties of 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one has a molecular weight of 402.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).