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

C22H20N2O5 — CID 136848950

IUPAC4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1O
InChIInChI=1S/C22H20N2O5/c1-12-9-19(26)21(22(27)29-12)17-11-16(13-7-8-20(28-2)18(25)10-13)23-14-5-3-4-6-15(14)24-17/h3-10,16,23,25-26H,11H2,1-2H3/t16-/m0/s1
InChIKeyNOIWLSPGCGNBAW-INIZCTEOSA-N
MW392.41 g/mol
LogP4.05
Rot. Bonds3

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

4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 136848950) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
PubChem CID136848950
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1O
InChIInChI=1S/C22H20N2O5/c1-12-9-19(26)21(22(27)29-12)17-11-16(13-7-8-20(28-2)18(25)10-13)23-14-5-3-4-6-15(14)24-17/h3-10,16,23,25-26H,11H2,1-2H3/t16-/m0/s1
InChIKeyNOIWLSPGCGNBAW-INIZCTEOSA-N
XLogP4.05
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 135995761
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
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135406586
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
4-hydroxy-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one (CID 136848950) is 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one is COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3N2)cc1O.
What is the InChIKey of 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is NOIWLSPGCGNBAW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12-9-19(26)21(22(27)29-12)17-11-16(13-7-8-20(28-2)18(25)10-13)23-14-5-3-4-6-15(14)24-17/h3-10,16,23,25-26H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 392.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 136848950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).