(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone

C15H20F2N2O — CID 82249346

IUPAC(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)C1CN(C(=O)c2ccc(F)c(F)c2)CCCN1
InChIInChI=1S/C15H20F2N2O/c1-10(2)14-9-19(7-3-6-18-14)15(20)11-4-5-12(16)13(17)8-11/h4-5,8,10,14,18H,3,6-7,9H2,1-2H3
InChIKeyYFFFODKBAUFMOO-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.42
Rot. Bonds2

About (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone

(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 82249346) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID82249346
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)C1CN(C(=O)c2ccc(F)c(F)c2)CCCN1
InChIInChI=1S/C15H20F2N2O/c1-10(2)14-9-19(7-3-6-18-14)15(20)11-4-5-12(16)13(17)8-11/h4-5,8,10,14,18H,3,6-7,9H2,1-2H3
InChIKeyYFFFODKBAUFMOO-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82249342
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 82243511
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 97369452
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-difluorophenyl)methanone
CID 103576062
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 82249346) is (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)C1CN(C(=O)c2ccc(F)c(F)c2)CCCN1.
What is the InChIKey of (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is YFFFODKBAUFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10(2)14-9-19(7-3-6-18-14)15(20)11-4-5-12(16)13(17)8-11/h4-5,8,10,14,18H,3,6-7,9H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone?
(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 282.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82249346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).