(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C19H22FN3O — CID 119838903

IUPAC(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H22FN3O/c20-17-7-5-15(6-8-17)14-22-9-2-10-23(12-11-22)19(24)16-3-1-4-18(21)13-16/h1,3-8,13H,2,9-12,14,21H2
InChIKeyZFBLNQGHDVVIAE-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.76
Rot. Bonds3

About (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 119838903) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID119838903
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H22FN3O/c20-17-7-5-15(6-8-17)14-22-9-2-10-23(12-11-22)19(24)16-3-1-4-18(21)13-16/h1,3-8,13H,2,9-12,14,21H2
InChIKeyZFBLNQGHDVVIAE-UHFFFAOYSA-N
XLogP2.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56546017
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 119838903) is (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is Nc1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZFBLNQGHDVVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c20-17-7-5-15(6-8-17)14-22-9-2-10-23(12-11-22)19(24)16-3-1-4-18(21)13-16/h1,3-8,13H,2,9-12,14,21H2.
What are the key properties of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 327.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119838903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).