2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C29H19FN4O3 — CID 19081206

IUPAC2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccccn1
InChIInChI=1S/C29H19FN4O3/c30-23-14-5-3-12-21(23)25-22-13-4-6-15-24(22)33(17-18-9-7-8-16-31-18)29(37)26(32-25)34-27(35)19-10-1-2-11-20(19)28(34)36/h1-16,26H,17H2
InChIKeyUNCHGIHLLPXDFY-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.23
Rot. Bonds4

About 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 19081206) has the molecular formula C29H19FN4O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
PubChem CID19081206
Molecular FormulaC29H19FN4O3
Molecular Weight490.49 g/mol
Exact Mass490.14
IUPAC Name2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccccn1
InChIInChI=1S/C29H19FN4O3/c30-23-14-5-3-12-21(23)25-22-13-4-6-15-24(22)33(17-18-9-7-8-16-31-18)29(37)26(32-25)34-27(35)19-10-1-2-11-20(19)28(34)36/h1-16,26H,17H2
InChIKeyUNCHGIHLLPXDFY-UHFFFAOYSA-N
XLogP4.23
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616839
2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 139681953
2-[1-(1-benzothiophen-3-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081289
2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67633075
2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616599
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67781027
3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67616224
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489
1-(pyridin-2-ylmethyl)-3H-indol-2-one
CID 90893291

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 19081206) is 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C1C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccccn1.
What is the InChIKey of 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is UNCHGIHLLPXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN4O3/c30-23-14-5-3-12-21(23)25-22-13-4-6-15-24(22)33(17-18-9-7-8-16-31-18)29(37)26(32-25)34-27(35)19-10-1-2-11-20(19)28(34)36/h1-16,26H,17H2.
What are the key properties of 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 490.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 19081206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).