3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C21H20N4O2 — CID 45266972

IUPAC3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIInChI=1S/C21H20N4O2/c1-21(2,27)13-3-6-17-19(11-13)25-20(26)16-5-4-15(12-18(16)24-17)23-14-7-9-22-10-8-14/h3-12,24,27H,1-2H3,(H,22,23)(H,25,26)
InChIKeyWJRCSUVKRQODKT-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.36
Rot. Bonds3

About 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 45266972) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID45266972
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIInChI=1S/C21H20N4O2/c1-21(2,27)13-3-6-17-19(11-13)25-20(26)16-5-4-15(12-18(16)24-17)23-14-7-9-22-10-8-14/h3-12,24,27H,1-2H3,(H,22,23)(H,25,26)
InChIKeyWJRCSUVKRQODKT-UHFFFAOYSA-N
XLogP4.36
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 45266972) is 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is WJRCSUVKRQODKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-21(2,27)13-3-6-17-19(11-13)25-20(26)16-5-4-15(12-18(16)24-17)23-14-7-9-22-10-8-14/h3-12,24,27H,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 360.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 45266972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).