N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide

C28H24ClN5O3 — CID 86734568

IUPACN'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide
SMILESCCC(CC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24ClN5O3/c1-2-19(34-27(36)20-10-6-7-11-21(20)28(34)37)15-25(35)33-32-24-16-30-26(17-8-4-3-5-9-17)22-14-18(29)12-13-23(22)31-24/h3-14,19H,2,15-16H2,1H3,(H,31,32)(H,33,35)
InChIKeySHEDDRHOTSXZPB-UHFFFAOYSA-N
MW513.99 g/mol
LogP4.31
Rot. Bonds5

About N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide

N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide (PubChem CID 86734568) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide.

Molecular Properties

Compound NameN'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide
PubChem CID86734568
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC NameN'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide
SMILESCCC(CC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24ClN5O3/c1-2-19(34-27(36)20-10-6-7-11-21(20)28(34)37)15-25(35)33-32-24-16-30-26(17-8-4-3-5-9-17)22-14-18(29)12-13-23(22)31-24/h3-14,19H,2,15-16H2,1H3,(H,31,32)(H,33,35)
InChIKeySHEDDRHOTSXZPB-UHFFFAOYSA-N
XLogP4.31
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide?
The IUPAC name of N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide (CID 86734568) is N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide.
What is the SMILES notation for N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide?
The canonical SMILES for N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide is CCC(CC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide?
The InChIKey is SHEDDRHOTSXZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-2-19(34-27(36)20-10-6-7-11-21(20)28(34)37)15-25(35)33-32-24-16-30-26(17-8-4-3-5-9-17)22-14-18(29)12-13-23(22)31-24/h3-14,19H,2,15-16H2,1H3,(H,31,32)(H,33,35).
What are the key properties of N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide?
N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide has a molecular weight of 513.99 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)-3-(1,3-dioxoisoindol-2-yl)pentanehydrazide is sourced from PubChem (CID 86734568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).