1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

C21H18N6O — CID 170745714

IUPAC1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(Cc2ccccc2)c2nc(-c3[nH]nc4ncccc34)ccc21
InChIInChI=1S/C21H18N6O/c28-21-16-8-9-17(18-15-7-4-10-22-19(15)26-25-18)24-20(16)27(12-11-23-21)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,23,28)(H,22,25,26)
InChIKeyNJNDSSJNVCAJCK-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.77
Rot. Bonds3

About 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 170745714) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID170745714
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(Cc2ccccc2)c2nc(-c3[nH]nc4ncccc34)ccc21
InChIInChI=1S/C21H18N6O/c28-21-16-8-9-17(18-15-7-4-10-22-19(15)26-25-18)24-20(16)27(12-11-23-21)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,23,28)(H,22,25,26)
InChIKeyNJNDSSJNVCAJCK-UHFFFAOYSA-N
XLogP2.77
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
CID 170745747
1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
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2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]acetic acid
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1-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]piperazin-2-one
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CID 135577973
3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
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2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]ethanol
CID 44624114
3-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949679
8-benzyl-2-chloro-4-methyl-6,7-dihydro-5H-pteridine
CID 131842858
1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
CID 151221281
7-chloro-8-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-1-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
CID 170745809

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (CID 170745714) is 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is O=C1NCCN(Cc2ccccc2)c2nc(-c3[nH]nc4ncccc34)ccc21.
What is the InChIKey of 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is NJNDSSJNVCAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c28-21-16-8-9-17(18-15-7-4-10-22-19(15)26-25-18)24-20(16)27(12-11-23-21)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,23,28)(H,22,25,26).
What are the key properties of 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 370.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 170745714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).