11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one

C25H20ClFN2O2 — CID 59026057

IUPAC11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one
SMILESO=C(c1ccc(F)cc1)N1CCCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O2/c26-19-11-9-18(10-12-19)25-22-6-2-1-5-21(22)24(31)29(25)16-4-3-15-28(25)23(30)17-7-13-20(27)14-8-17/h1-2,5-14H,3-4,15-16H2
InChIKeyZJOHRNUEHDQHBC-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.07
Rot. Bonds2

About 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one

11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one (PubChem CID 59026057) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one.

Molecular Properties

Compound Name11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one
PubChem CID59026057
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one
SMILESO=C(c1ccc(F)cc1)N1CCCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O2/c26-19-11-9-18(10-12-19)25-22-6-2-1-5-21(22)24(31)29(25)16-4-3-15-28(25)23(30)17-7-13-20(27)14-8-17/h1-2,5-14H,3-4,15-16H2
InChIKeyZJOHRNUEHDQHBC-UHFFFAOYSA-N
XLogP5.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one?
The IUPAC name of 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one (CID 59026057) is 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one.
What is the SMILES notation for 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one?
The canonical SMILES for 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one is O=C(c1ccc(F)cc1)N1CCCCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1.
What is the InChIKey of 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one?
The InChIKey is ZJOHRNUEHDQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c26-19-11-9-18(10-12-19)25-22-6-2-1-5-21(22)24(31)29(25)16-4-3-15-28(25)23(30)17-7-13-20(27)14-8-17/h1-2,5-14H,3-4,15-16H2.
What are the key properties of 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one?
11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one has a molecular weight of 434.90 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one is sourced from PubChem (CID 59026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).