6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H21ClN2O3 — CID 3131376

IUPAC6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2
InChIInChI=1S/C26H21ClN2O3/c27-18-13-24-23(31-14-32-24)12-17(18)26-25-21(28-19-8-4-5-9-20(19)29-26)10-16(11-22(25)30)15-6-2-1-3-7-15/h1-9,12-13,16,26,28-29H,10-11,14H2
InChIKeyGVFVTHRQZMBLLI-UHFFFAOYSA-N
MW444.92 g/mol
LogP6.05
Rot. Bonds2

About 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3131376) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3131376
Molecular FormulaC26H21ClN2O3
Molecular Weight444.92 g/mol
Exact Mass444.12
IUPAC Name6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2
InChIInChI=1S/C26H21ClN2O3/c27-18-13-24-23(31-14-32-24)12-17(18)26-25-21(28-19-8-4-5-9-20(19)29-26)10-16(11-22(25)30)15-6-2-1-3-7-15/h1-9,12-13,16,26,28-29H,10-11,14H2
InChIKeyGVFVTHRQZMBLLI-UHFFFAOYSA-N
XLogP6.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3131376) is 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2.
What is the InChIKey of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GVFVTHRQZMBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c27-18-13-24-23(31-14-32-24)12-17(18)26-25-21(28-19-8-4-5-9-20(19)29-26)10-16(11-22(25)30)15-6-2-1-3-7-15/h1-9,12-13,16,26,28-29H,10-11,14H2.
What are the key properties of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 444.92 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).