(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone

C22H26F2N2O — CID 170293185

IUPAC(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone
SMILESNC1CCCN(C(=O)C2CC2c2ccccc2C2CC=CC(F)=C2F)CC1
InChIInChI=1S/C22H26F2N2O/c23-20-9-3-8-17(21(20)24)15-6-1-2-7-16(15)18-13-19(18)22(27)26-11-4-5-14(25)10-12-26/h1-3,6-7,9,14,17-19H,4-5,8,10-13,25H2
InChIKeyXJLKOZXRXKQUGQ-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.32
Rot. Bonds3

About (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone

(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone (PubChem CID 170293185) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone
PubChem CID170293185
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone
SMILESNC1CCCN(C(=O)C2CC2c2ccccc2C2CC=CC(F)=C2F)CC1
InChIInChI=1S/C22H26F2N2O/c23-20-9-3-8-17(21(20)24)15-6-1-2-7-16(15)18-13-19(18)22(27)26-11-4-5-14(25)10-12-26/h1-3,6-7,9,14,17-19H,4-5,8,10-13,25H2
InChIKeyXJLKOZXRXKQUGQ-UHFFFAOYSA-N
XLogP4.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminoazepan-1-yl)-[2-(2-cyclohexa-2,4-dien-1-yl-5-methylphenyl)cyclopropyl]methanone
CID 170293449
(3-aminopiperidin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119377556
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430
(4-aminopiperidin-1-yl)-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanone
CID 100644316
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 124574239
[(3S)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119934176
[(3R)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119409603
[2-(2,3-difluorophenyl)cyclopropyl]-(4-hydroxypiperidin-1-yl)methanone
CID 111459530
[(3R)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 100857908
(4-hydroxypiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 110883937
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 119137675

Frequently Asked Questions

What is the IUPAC name of (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone?
The IUPAC name of (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone (CID 170293185) is (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone?
The canonical SMILES for (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone is NC1CCCN(C(=O)C2CC2c2ccccc2C2CC=CC(F)=C2F)CC1.
What is the InChIKey of (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone?
The InChIKey is XJLKOZXRXKQUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O/c23-20-9-3-8-17(21(20)24)15-6-1-2-7-16(15)18-13-19(18)22(27)26-11-4-5-14(25)10-12-26/h1-3,6-7,9,14,17-19H,4-5,8,10-13,25H2.
What are the key properties of (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone?
(4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone has a molecular weight of 372.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoazepan-1-yl)-[2-[2-(2,3-difluorocyclohexa-2,4-dien-1-yl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 170293185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).