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

C28H18FN3O3S — CID 67616839

IUPAC2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccsc1
InChIInChI=1S/C28H18FN3O3S/c29-22-11-5-3-9-20(22)24-21-10-4-6-12-23(21)31(15-17-13-14-36-16-17)28(35)25(30-24)32-26(33)18-7-1-2-8-19(18)27(32)34/h1-14,16,25H,15H2/t25-/m0/s1
InChIKeySZADEBPGSNVIPW-VWLOTQADSA-N
MW495.54 g/mol
LogP4.89
Rot. Bonds4

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

2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 67616839) has the molecular formula C28H18FN3O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
PubChem CID67616839
Molecular FormulaC28H18FN3O3S
Molecular Weight495.54 g/mol
Exact Mass495.11
IUPAC Name2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccsc1
InChIInChI=1S/C28H18FN3O3S/c29-22-11-5-3-9-20(22)24-21-10-4-6-12-23(21)31(15-17-13-14-36-16-17)28(35)25(30-24)32-26(33)18-7-1-2-8-19(18)27(32)34/h1-14,16,25H,15H2/t25-/m0/s1
InChIKeySZADEBPGSNVIPW-VWLOTQADSA-N
XLogP4.89
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.89
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

3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081206
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)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 139681953
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
1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688112
2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67616599
2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 67781027
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67616224
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 67616839) is 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1ccsc1.
What is the InChIKey of 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is SZADEBPGSNVIPW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H18FN3O3S/c29-22-11-5-3-9-20(22)24-21-10-4-6-12-23(21)31(15-17-13-14-36-16-17)28(35)25(30-24)32-26(33)18-7-1-2-8-19(18)27(32)34/h1-14,16,25H,15H2/t25-/m0/s1.
What are the key properties of 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 495.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67616839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).