3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C21H22N4O3 — CID 136792266

IUPAC3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCn1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)c(C)n1
InChIInChI=1S/C21H22N4O3/c1-4-25-11-14(13(3)24-25)17-10-18(20-19(26)9-12(2)28-21(20)27)23-16-8-6-5-7-15(16)22-17/h5-9,11,17,22,26H,4,10H2,1-3H3/t17-/m0/s1
InChIKeyGOBUXJVGCLJKRQ-KRWDZBQOSA-N
MW378.43 g/mol
LogP3.86
Rot. Bonds3

About 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136792266) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136792266
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCn1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)c(C)n1
InChIInChI=1S/C21H22N4O3/c1-4-25-11-14(13(3)24-25)17-10-18(20-19(26)9-12(2)28-21(20)27)23-16-8-6-5-7-15(16)22-17/h5-9,11,17,22,26H,4,10H2,1-3H3/t17-/m0/s1
InChIKeyGOBUXJVGCLJKRQ-KRWDZBQOSA-N
XLogP3.86
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 136676786
4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 135995761
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136835844
4-hydroxy-6-methyl-3-[(3S)-3-phenyl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyran-2-one
CID 136842664
4-hydroxy-6-methyl-3-(7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)pyran-2-one
CID 135633328
7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
CID 135456417
4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135526710
3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 136718512
4-hydroxy-3-[(7R)-7-(3-hydroxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one
CID 136842657

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 136792266) is 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is CCn1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)c(C)n1.
What is the InChIKey of 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is GOBUXJVGCLJKRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-25-11-14(13(3)24-25)17-10-18(20-19(26)9-12(2)28-21(20)27)23-16-8-6-5-7-15(16)22-17/h5-9,11,17,22,26H,4,10H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136792266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).