2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C30H22N4O3 — CID 67616599

IUPAC2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESCc1ccnc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)N=C(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C30H22N4O3/c1-19-15-16-31-21(17-19)18-33-25-14-8-7-13-24(25)26(20-9-3-2-4-10-20)32-27(30(33)37)34-28(35)22-11-5-6-12-23(22)29(34)36/h2-17,27H,18H2,1H3/t27-/m0/s1
InChIKeyUWWQZBPNQOYZBQ-MHZLTWQESA-N
MW486.53 g/mol
LogP4.40
Rot. Bonds4

About 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 67616599) has the molecular formula C30H22N4O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
PubChem CID67616599
Molecular FormulaC30H22N4O3
Molecular Weight486.53 g/mol
Exact Mass486.17
IUPAC Name2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESCc1ccnc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)N=C(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C30H22N4O3/c1-19-15-16-31-21(17-19)18-33-25-14-8-7-13-24(25)26(20-9-3-2-4-10-20)32-27(30(33)37)34-28(35)22-11-5-6-12-23(22)29(34)36/h2-17,27H,18H2,1H3/t27-/m0/s1
InChIKeyUWWQZBPNQOYZBQ-MHZLTWQESA-N
XLogP4.40
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 67616599) is 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is Cc1ccnc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)N=C(c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is UWWQZBPNQOYZBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H22N4O3/c1-19-15-16-31-21(17-19)18-33-25-14-8-7-13-24(25)26(20-9-3-2-4-10-20)32-27(30(33)37)34-28(35)22-11-5-6-12-23(22)29(34)36/h2-17,27H,18H2,1H3/t27-/m0/s1.
What are the key properties of 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 486.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(4-methyl-2-pyridinyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).