4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one

C13H15BrF2N2O — CID 106269267

IUPAC4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2c(F)ccc(Br)c2F)CC1=O
InChIInChI=1S/C13H15BrF2N2O/c1-17-5-2-6-18(8-12(17)19)7-9-11(15)4-3-10(14)13(9)16/h3-4H,2,5-8H2,1H3
InChIKeyJAKRWQGDHJLFFM-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.39
Rot. Bonds2

About 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 106269267) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID106269267
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2c(F)ccc(Br)c2F)CC1=O
InChIInChI=1S/C13H15BrF2N2O/c1-17-5-2-6-18(8-12(17)19)7-9-11(15)4-3-10(14)13(9)16/h3-4H,2,5-8H2,1H3
InChIKeyJAKRWQGDHJLFFM-UHFFFAOYSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 106268410
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
CID 106269349
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 106273530
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
1-[(3-bromo-2,6-difluorophenyl)methyl]imidazolidine-2,4-dione
CID 106266616
4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 106268987

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one (CID 106269267) is 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(Cc2c(F)ccc(Br)c2F)CC1=O.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is JAKRWQGDHJLFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c1-17-5-2-6-18(8-12(17)19)7-9-11(15)4-3-10(14)13(9)16/h3-4H,2,5-8H2,1H3.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 333.18 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 106269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).