8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one

C20H20ClN3O2 — CID 12834687

IUPAC8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCN2CCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN3O2/c21-14-7-8-17-15(13-14)20(26)22-16-5-1-2-6-18(16)24(17)19(25)9-12-23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,22,26)
InChIKeyITOLYVPSDUASQQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.06
Rot. Bonds3

About 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one

8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 12834687) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID12834687
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCN2CCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN3O2/c21-14-7-8-17-15(13-14)20(26)22-16-5-1-2-6-18(16)24(17)19(25)9-12-23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,22,26)
InChIKeyITOLYVPSDUASQQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (CID 12834687) is 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2N(C(=O)CCN2CCCC2)c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ITOLYVPSDUASQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-14-7-8-17-15(13-14)20(26)22-16-5-1-2-6-18(16)24(17)19(25)9-12-23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,22,26).
What are the key properties of 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 369.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 12834687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).