4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

C21H22N4O3 — CID 135995761

IUPAC4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
SMILESCCCn1nccc1[C@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2N1
InChIInChI=1S/C21H22N4O3/c1-3-10-25-18(8-9-22-25)16-12-17(20-19(26)11-13(2)28-21(20)27)24-15-7-5-4-6-14(15)23-16/h4-9,11,16,23,26H,3,10,12H2,1-2H3/t16-/m1/s1
InChIKeyACVKJYVSRWFGHO-MRXNPFEDSA-N
MW378.43 g/mol
LogP3.94
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one (PubChem CID 135995761) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
PubChem CID135995761
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
SMILESCCCn1nccc1[C@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2N1
InChIInChI=1S/C21H22N4O3/c1-3-10-25-18(8-9-22-25)16-12-17(20-19(26)11-13(2)28-21(20)27)24-15-7-5-4-6-14(15)23-16/h4-9,11,16,23,26H,3,10,12H2,1-2H3/t16-/m1/s1
InChIKeyACVKJYVSRWFGHO-MRXNPFEDSA-N
XLogP3.94
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.94
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
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
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-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-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
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
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
3-[(2R)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-1-methylquinolin-2-one
CID 136829145

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The IUPAC name of 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) is 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is CCCn1nccc1[C@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2N1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The InChIKey is ACVKJYVSRWFGHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-10-25-18(8-9-22-25)16-12-17(20-19(26)11-13(2)28-21(20)27)24-15-7-5-4-6-14(15)23-16/h4-9,11,16,23,26H,3,10,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 135995761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).