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

C21H22ClN3O2 — CID 12834693

IUPAC8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCN2CCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O2/c22-15-8-9-18-16(14-15)21(27)23-17-6-2-3-7-19(17)25(18)20(26)10-13-24-11-4-1-5-12-24/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,27)
InChIKeyCAEMOCYUHNETJU-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.45
Rot. Bonds3

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

8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 12834693) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID12834693
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCN2CCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O2/c22-15-8-9-18-16(14-15)21(27)23-17-6-2-3-7-19(17)25(18)20(26)10-13-24-11-4-1-5-12-24/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,27)
InChIKeyCAEMOCYUHNETJU-UHFFFAOYSA-N
XLogP4.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 10647988
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
3-chloro-11-[2-(4-methylpiperazin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrochloride
CID 110168850
[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
CID 110168866
3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 167985718

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (CID 12834693) is 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2N(C(=O)CCN2CCCCC2)c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is CAEMOCYUHNETJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-15-8-9-18-16(14-15)21(27)23-17-6-2-3-7-19(17)25(18)20(26)10-13-24-11-4-1-5-12-24/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,27).
What are the key properties of 8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 383.88 g/mol, XLogP of 4.45, 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-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 12834693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).