2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione

C29H24FN3O4 — CID 70111456

IUPAC2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C29H24FN3O4/c30-19-13-14-20-22(15-19)29(37)32(27(20)35)17-26(34)33-23-12-6-9-21(23)28(36)31(16-18-7-2-1-3-8-18)24-10-4-5-11-25(24)33/h1-5,7-8,10-11,13-15,21,23H,6,9,12,16-17H2/t21-,23+/m0/s1
InChIKeyLRASVFDESUZLAX-JTHBVZDNSA-N
MW497.53 g/mol
LogP4.17
Rot. Bonds4

About 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione

2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione (PubChem CID 70111456) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
PubChem CID70111456
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C29H24FN3O4/c30-19-13-14-20-22(15-19)29(37)32(27(20)35)17-26(34)33-23-12-6-9-21(23)28(36)31(16-18-7-2-1-3-8-18)24-10-4-5-11-25(24)33/h1-5,7-8,10-11,13-15,21,23H,6,9,12,16-17H2/t21-,23+/m0/s1
InChIKeyLRASVFDESUZLAX-JTHBVZDNSA-N
XLogP4.17
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
CID 70112188
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 139697517
(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111899
2-[2-[(3aS,10aR)-4-oxo-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 70113560
(3aS,10aR)-10-(2-aminoacetyl)-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110459
(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70133756
2-[2-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 67779890
5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111544
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]benzamide
CID 70111210
2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940622
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 70111307
2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione (CID 70111456) is 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione is O=C1c2ccc(F)cc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21.
What is the InChIKey of 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is LRASVFDESUZLAX-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H24FN3O4/c30-19-13-14-20-22(15-19)29(37)32(27(20)35)17-26(34)33-23-12-6-9-21(23)28(36)31(16-18-7-2-1-3-8-18)24-10-4-5-11-25(24)33/h1-5,7-8,10-11,13-15,21,23H,6,9,12,16-17H2/t21-,23+/m0/s1.
What are the key properties of 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione?
2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 497.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 70111456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).