5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

C24H21ClFN3O2 — CID 11711826

IUPAC5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2c(F)cccc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O2/c25-17-5-1-4-16(14-17)15-29-21-9-3-7-19(26)23(21)31-22-18(24(29)30)6-2-8-20(22)28-12-10-27-11-13-28/h1-9,14,27H,10-13,15H2
InChIKeyNLODRFPJWWEYGH-UHFFFAOYSA-N
MW437.90 g/mol
LogP4.84
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 11711826) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID11711826
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2c(F)cccc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O2/c25-17-5-1-4-16(14-17)15-29-21-9-3-7-19(26)23(21)31-22-18(24(29)30)6-2-8-20(22)28-12-10-27-11-13-28/h1-9,14,27H,10-13,15H2
InChIKeyNLODRFPJWWEYGH-UHFFFAOYSA-N
XLogP4.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (CID 11711826) is 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is O=C1c2cccc(N3CCNCC3)c2Oc2c(F)cccc2N1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is NLODRFPJWWEYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c25-17-5-1-4-16(14-17)15-29-21-9-3-7-19(26)23(21)31-22-18(24(29)30)6-2-8-20(22)28-12-10-27-11-13-28/h1-9,14,27H,10-13,15H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 437.90 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).