9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C21H19N3O3 — CID 45268690

IUPAC9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2cc(-c3ccnc(OCCCO)c3)ccc21
InChIInChI=1S/C21H19N3O3/c25-10-3-11-27-20-13-15(8-9-22-20)14-6-7-16-19(12-14)23-17-4-1-2-5-18(17)24-21(16)26/h1-2,4-9,12-13,23,25H,3,10-11H2,(H,24,26)
InChIKeyKFMYGAHINPEVEM-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.82
Rot. Bonds5

About 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 45268690) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID45268690
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2cc(-c3ccnc(OCCCO)c3)ccc21
InChIInChI=1S/C21H19N3O3/c25-10-3-11-27-20-13-15(8-9-22-20)14-6-7-16-19(12-14)23-17-4-1-2-5-18(17)24-21(16)26/h1-2,4-9,12-13,23,25H,3,10-11H2,(H,24,26)
InChIKeyKFMYGAHINPEVEM-UHFFFAOYSA-N
XLogP3.82
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 45268690) is 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2Nc2cc(-c3ccnc(OCCCO)c3)ccc21.
What is the InChIKey of 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is KFMYGAHINPEVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-10-3-11-27-20-13-15(8-9-22-20)14-6-7-16-19(12-14)23-17-4-1-2-5-18(17)24-21(16)26/h1-2,4-9,12-13,23,25H,3,10-11H2,(H,24,26).
What are the key properties of 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 361.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 45268690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).