1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one

C19H23N3O3 — CID 124574353

IUPAC1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCc1cc(O)cc(=O)n1CC(=O)N1C[C@@H](C)CN(C)c2ccccc21
InChIInChI=1S/C19H23N3O3/c1-13-10-20(3)16-6-4-5-7-17(16)22(11-13)19(25)12-21-14(2)8-15(23)9-18(21)24/h4-9,13,23H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyHFEQDWPDUSNHHO-ZDUSSCGKSA-N
MW341.41 g/mol
LogP1.98
Rot. Bonds2

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

1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 124574353) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID124574353
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCc1cc(O)cc(=O)n1CC(=O)N1C[C@@H](C)CN(C)c2ccccc21
InChIInChI=1S/C19H23N3O3/c1-13-10-20(3)16-6-4-5-7-17(16)22(11-13)19(25)12-21-14(2)8-15(23)9-18(21)24/h4-9,13,23H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyHFEQDWPDUSNHHO-ZDUSSCGKSA-N
XLogP1.98
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one (CID 124574353) is 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one is Cc1cc(O)cc(=O)n1CC(=O)N1C[C@@H](C)CN(C)c2ccccc21.
What is the InChIKey of 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is HFEQDWPDUSNHHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-10-20(3)16-6-4-5-7-17(16)22(11-13)19(25)12-21-14(2)8-15(23)9-18(21)24/h4-9,13,23H,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one?
1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 341.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 124574353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).