1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C20H23BrN2O2 — CID 42630534

IUPAC1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCOCCCN1CCN(Cc2cccc(Br)c2)c2ccccc2C1=O
InChIInChI=1S/C20H23BrN2O2/c1-25-13-5-10-22-11-12-23(15-16-6-4-7-17(21)14-16)19-9-3-2-8-18(19)20(22)24/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyPDAHRQBJKNZXMM-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.95
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one

1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 42630534) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID42630534
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCOCCCN1CCN(Cc2cccc(Br)c2)c2ccccc2C1=O
InChIInChI=1S/C20H23BrN2O2/c1-25-13-5-10-22-11-12-23(15-16-6-4-7-17(21)14-16)19-9-3-2-8-18(19)20(22)24/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyPDAHRQBJKNZXMM-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016023
(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337290
1-[2-(3-bromophenyl)ethyl]-4-(2-methoxyethyl)piperazine
CID 86795936
4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 165464110
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[(3-bromophenyl)methyl]benzo[cd]indol-2-one
CID 63459019
1-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydroquinolin-4-one
CID 113454245
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide;hydrochloride
CID 110283661
3-[(3-bromophenyl)methyl]-1,2-dihydrobenzimidazole
CID 174630885
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
CID 60778746
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 42630534) is 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one is COCCCN1CCN(Cc2cccc(Br)c2)c2ccccc2C1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is PDAHRQBJKNZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-25-13-5-10-22-11-12-23(15-16-6-4-7-17(21)14-16)19-9-3-2-8-18(19)20(22)24/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 403.32 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 42630534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).