3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile

C20H17F2N3O2 — CID 110808161

IUPAC3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H17F2N3O2/c21-16-5-6-17(18(22)12-16)20(27)25-8-2-7-24(9-10-25)19(26)15-4-1-3-14(11-15)13-23/h1,3-6,11-12H,2,7-10H2
InChIKeyKXZGUZJRHUNGMH-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.82
Rot. Bonds2

About 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 110808161) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID110808161
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H17F2N3O2/c21-16-5-6-17(18(22)12-16)20(27)25-8-2-7-24(9-10-25)19(26)15-4-1-3-14(11-15)13-23/h1,3-6,11-12H,2,7-10H2
InChIKeyKXZGUZJRHUNGMH-UHFFFAOYSA-N
XLogP2.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 110808161) is 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is KXZGUZJRHUNGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-16-5-6-17(18(22)12-16)20(27)25-8-2-7-24(9-10-25)19(26)15-4-1-3-14(11-15)13-23/h1,3-6,11-12H,2,7-10H2.
What are the key properties of 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 369.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 110808161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).