(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone

C13H16F2N2O — CID 82245250

IUPAC(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCNCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c1-9-4-5-16-6-7-17(9)13(18)10-2-3-11(14)12(15)8-10/h2-3,8-9,16H,4-7H2,1H3
InChIKeyUOCBOYZSUFAVQT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.79
Rot. Bonds1

About (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone

(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82245250) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82245250
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCNCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c1-9-4-5-16-6-7-17(9)13(18)10-2-3-11(14)12(15)8-10/h2-3,8-9,16H,4-7H2,1H3
InChIKeyUOCBOYZSUFAVQT-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-piperidin-4-ylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 169488533
(4-fluoro-3-piperidin-4-ylphenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 169488532
(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82244652
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
N-[2-fluoro-5-(2-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119471204
(3,4-difluorophenyl)-(3-methylmorpholin-4-yl)methanone
CID 110292238
(3,4-difluorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331652
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone (CID 82245250) is (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone is CC1CCNCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is UOCBOYZSUFAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-9-4-5-16-6-7-17(9)13(18)10-2-3-11(14)12(15)8-10/h2-3,8-9,16H,4-7H2,1H3.
What are the key properties of (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone?
(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 254.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82245250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).