methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate

C14H14F2N2O2 — CID 146948861

IUPACmethyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(F)c(F)c2)C=NCC1
InChIInChI=1S/C14H14F2N2O2/c1-20-14(19)11-4-5-17-9-18(8-11)7-10-2-3-12(15)13(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyAIIHUMYXCDTBEB-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.26
Rot. Bonds3

About methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate

methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate (PubChem CID 146948861) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate
PubChem CID146948861
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namemethyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(F)c(F)c2)C=NCC1
InChIInChI=1S/C14H14F2N2O2/c1-20-14(19)11-4-5-17-9-18(8-11)7-10-2-3-12(15)13(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyAIIHUMYXCDTBEB-UHFFFAOYSA-N
XLogP2.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate (CID 146948861) is methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate is COC(=O)C1=CN(Cc2ccc(F)c(F)c2)C=NCC1.
What is the InChIKey of methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate?
The InChIKey is AIIHUMYXCDTBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-20-14(19)11-4-5-17-9-18(8-11)7-10-2-3-12(15)13(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate?
methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate is sourced from PubChem (CID 146948861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).