1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile

C23H23F2N3O — CID 169240329

IUPAC1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCC(N)CC2)CC1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H23F2N3O/c24-19-8-3-9-20(25)21(19)17-7-2-1-6-16(17)18-13-23(18,14-26)22(29)28-11-4-5-15(27)10-12-28/h1-3,6-9,15,18H,4-5,10-13,27H2
InChIKeyPTJQBLOZXCFHSN-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.97
Rot. Bonds3

About 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile

1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 169240329) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID169240329
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCC(N)CC2)CC1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H23F2N3O/c24-19-8-3-9-20(25)21(19)17-7-2-1-6-16(17)18-13-23(18,14-26)22(29)28-11-4-5-15(27)10-12-28/h1-3,6-9,15,18H,4-5,10-13,27H2
InChIKeyPTJQBLOZXCFHSN-UHFFFAOYSA-N
XLogP3.97
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-2-methylazepan-1-yl)-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
CID 169240002
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]-1-methylcyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176849170
(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone
CID 170293185
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
(4-aminopiperidin-1-yl)-(1-phenylcyclobutyl)methanone;hydrochloride
CID 119374083
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
[2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropyl]-piperidin-1-ylmethanone
CID 170293931
(4-aminopiperidin-1-yl)-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375415
1-[3-[2-(2,6-difluorophenyl)phenyl]-2,2-difluorocyclopropyl]ethanone
CID 169240349
bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068
[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141636

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile (CID 169240329) is 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2CCCC(N)CC2)CC1c1ccccc1-c1c(F)cccc1F.
What is the InChIKey of 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is PTJQBLOZXCFHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O/c24-19-8-3-9-20(25)21(19)17-7-2-1-6-16(17)18-13-23(18,14-26)22(29)28-11-4-5-15(27)10-12-28/h1-3,6-9,15,18H,4-5,10-13,27H2.
What are the key properties of 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile?
1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 395.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoazepane-1-carbonyl)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169240329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).