1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C14H16ClFN2O2 — CID 64965228

IUPAC1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-4-3-9(15)7-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19)
InChIKeyIQJRVFVJMBBYJN-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.36
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64965228) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64965228
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-4-3-9(15)7-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19)
InChIKeyIQJRVFVJMBBYJN-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64957903
1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64964250
1-(5-chloro-2-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64961548
3-propan-2-yl-1-(4-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64956447
1-(4-methyl-3-pyridinyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970731
1-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64966667
1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881774
3-propan-2-yl-1-(2-propylphenyl)-1,4-diazepane-2,5-dione
CID 64966192
6-chloro-1-methyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84629259
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719
3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975
1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970829

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64965228) is 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(c2ccc(Cl)cc2F)C1=O.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is IQJRVFVJMBBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-4-3-9(15)7-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.36, 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)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64965228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).