(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C19H20N2O3 — CID 137249377

IUPAC(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)C(C)=N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C19H20N2O3/c1-12-14-10-17(23-2)18(24-3)11-15(14)21-19(22)16(20-12)9-13-7-5-4-6-8-13/h4-8,10-11,16H,9H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyNDZUCDUZCISSON-INIZCTEOSA-N
MW324.38 g/mol
LogP3.08
Rot. Bonds4

About (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 137249377) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID137249377
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)C(C)=N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C19H20N2O3/c1-12-14-10-17(23-2)18(24-3)11-15(14)21-19(22)16(20-12)9-13-7-5-4-6-8-13/h4-8,10-11,16H,9H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyNDZUCDUZCISSON-INIZCTEOSA-N
XLogP3.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 137249377) is (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)C(C)=N[C@@H](Cc1ccccc1)C(=O)N2.
What is the InChIKey of (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NDZUCDUZCISSON-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-14-10-17(23-2)18(24-3)11-15(14)21-19(22)16(20-12)9-13-7-5-4-6-8-13/h4-8,10-11,16H,9H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 137249377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).