5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

C19H20N2O4 — CID 69154835

IUPAC5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CO)c1
InChIInChI=1S/C19H20N2O4/c1-21-15-9-17(25-3)16(24-2)8-14(15)19(20-10-18(21)23)13-6-4-5-12(7-13)11-22/h4-9,22H,10-11H2,1-3H3
InChIKeyPYCQGKNLRMTRSD-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.01
Rot. Bonds4

About 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69154835) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID69154835
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CO)c1
InChIInChI=1S/C19H20N2O4/c1-21-15-9-17(25-3)16(24-2)8-14(15)19(20-10-18(21)23)13-6-4-5-12(7-13)11-22/h4-9,22H,10-11H2,1-3H3
InChIKeyPYCQGKNLRMTRSD-UHFFFAOYSA-N
XLogP2.01
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-diethoxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9858430
7,8-diethoxy-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 10290924
8-Methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732615
8-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732620
7-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732621
7-Hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732627
2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methoxy-2-oxoquinoxalin-1-yl]acetic acid
CID 137639200
5-(3,4-Dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155512471
5-[3-(Dimethylamino)-4,5-dimethoxyphenyl]-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155547017
7,8-dimethoxy-1-methyl-5-[(E)-2-phenylethenyl]-3H-1,4-benzodiazepin-2-one
CID 9902314
7,8-Dimethoxy-1-methyl-5-(2-phenylethynyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57397361
7,8-dimethoxy-1-methyl-5-(2-phenylethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9945802

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (CID 69154835) is 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CO)c1.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PYCQGKNLRMTRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-21-15-9-17(25-3)16(24-2)8-14(15)19(20-10-18(21)23)13-6-4-5-12(7-13)11-22/h4-9,22H,10-11H2,1-3H3.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69154835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).