1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione

C14H16ClFN2O2 — CID 114861309

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CC(C)N(Cc2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-8-5-13(19)17-9(2)14(20)18(8)7-10-3-4-11(15)6-12(10)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,19)
InChIKeyBZUMTBMRJMMDDJ-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.10
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione

1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 114861309) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID114861309
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CC(C)N(Cc2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-8-5-13(19)17-9(2)14(20)18(8)7-10-3-4-11(15)6-12(10)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,19)
InChIKeyBZUMTBMRJMMDDJ-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64884158
4-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 114851362
1-[(2,3-dichlorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
CID 107310601
1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
CID 114934714
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880150
1-decyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882753
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
1-[(2,5-difluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64884738
1-[(4-chloro-2-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 114861256
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
1-(3-chloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione
CID 64962916
(3R,6S)-3,6-dimethyl-1-[(2,3,5-trifluorophenyl)methyl]piperazin-2-one
CID 71048552

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 114861309) is 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione is CC1NC(=O)CC(C)N(Cc2ccc(Cl)cc2F)C1=O.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is BZUMTBMRJMMDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-8-5-13(19)17-9(2)14(20)18(8)7-10-3-4-11(15)6-12(10)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,19).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione?
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114861309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).