11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one

C23H27N3O3 — CID 10620594

IUPAC11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C23H27N3O3/c27-22(12-2-1-7-13-25-14-16-29-17-15-25)26-20-10-5-3-8-18(20)23(28)24-19-9-4-6-11-21(19)26/h3-6,8-11H,1-2,7,12-17H2,(H,24,28)
InChIKeyJLHACYFVHZXMQJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.81
Rot. Bonds6

About 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one

11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10620594) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10620594
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)CCCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C23H27N3O3/c27-22(12-2-1-7-13-25-14-16-29-17-15-25)26-20-10-5-3-8-18(20)23(28)24-19-9-4-6-11-21(19)26/h3-6,8-11H,1-2,7,12-17H2,(H,24,28)
InChIKeyJLHACYFVHZXMQJ-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834693
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 10647988
11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384680

Frequently Asked Questions

What is the IUPAC name of 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one (CID 10620594) is 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2N(C(=O)CCCCCN2CCOCC2)c2ccccc21.
What is the InChIKey of 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is JLHACYFVHZXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-22(12-2-1-7-13-25-14-16-29-17-15-25)26-20-10-5-3-8-18(20)23(28)24-19-9-4-6-11-21(19)26/h3-6,8-11H,1-2,7,12-17H2,(H,24,28).
What are the key properties of 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 393.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).