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

C20H22BrN3O2 — CID 42927843

IUPAC5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-19(25)22-17-8-3-4-9-18(17)24(14)20(26)13-23(2)12-15-6-5-7-16(21)11-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,22,25)
InChIKeyFSKALOZIKCQGIE-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.64
Rot. Bonds4

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

5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 42927843) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID42927843
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O2/c1-14-10-19(25)22-17-8-3-4-9-18(17)24(14)20(26)13-23(2)12-15-6-5-7-16(21)11-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,22,25)
InChIKeyFSKALOZIKCQGIE-UHFFFAOYSA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 42927843) is 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1cccc(Br)c1.
What is the InChIKey of 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is FSKALOZIKCQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-14-10-19(25)22-17-8-3-4-9-18(17)24(14)20(26)13-23(2)12-15-6-5-7-16(21)11-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 416.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 42927843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).