(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H21BrN2O3 — CID 95784104

IUPAC(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1cc(CN2C[C@@H](C)C(=O)Nc3ccccc32)cc(Br)c1OC
InChIInChI=1S/C19H21BrN2O3/c1-12-10-22(16-7-5-4-6-15(16)21-19(12)23)11-13-8-14(20)18(25-3)17(9-13)24-2/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyUVTSDIOQHTWVES-GFCCVEGCSA-N
MW405.29 g/mol
LogP4.06
Rot. Bonds4

About (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 95784104) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID95784104
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1cc(CN2C[C@@H](C)C(=O)Nc3ccccc32)cc(Br)c1OC
InChIInChI=1S/C19H21BrN2O3/c1-12-10-22(16-7-5-4-6-15(16)21-19(12)23)11-13-8-14(20)18(25-3)17(9-13)24-2/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyUVTSDIOQHTWVES-GFCCVEGCSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 95784104) is (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is COc1cc(CN2C[C@@H](C)C(=O)Nc3ccccc32)cc(Br)c1OC.
What is the InChIKey of (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is UVTSDIOQHTWVES-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12-10-22(16-7-5-4-6-15(16)21-19(12)23)11-13-8-14(20)18(25-3)17(9-13)24-2/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 405.29 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 95784104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).