[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone

C21H22FN3OS — CID 43048939

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
SMILESO=C(c1sccc1-n1cccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3OS/c22-18-6-4-17(5-7-18)16-23-9-3-12-25(14-13-23)21(26)20-19(8-15-27-20)24-10-1-2-11-24/h1-2,4-8,10-11,15H,3,9,12-14,16H2
InChIKeyKMLXVLYSFQHHMX-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.03
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone (PubChem CID 43048939) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
PubChem CID43048939
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
SMILESO=C(c1sccc1-n1cccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3OS/c22-18-6-4-17(5-7-18)16-23-9-3-12-25(14-13-23)21(26)20-19(8-15-27-20)24-10-1-2-11-24/h1-2,4-8,10-11,15H,3,9,12-14,16H2
InChIKeyKMLXVLYSFQHHMX-UHFFFAOYSA-N
XLogP4.03
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
6-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70751173
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
(3,4-dihydroxypyrrolidin-1-yl)-(3-pyrrol-1-ylthiophen-2-yl)methanone
CID 106671096
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone (CID 43048939) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone is O=C(c1sccc1-n1cccc1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The InChIKey is KMLXVLYSFQHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-18-6-4-17(5-7-18)16-23-9-3-12-25(14-13-23)21(26)20-19(8-15-27-20)24-10-1-2-11-24/h1-2,4-8,10-11,15H,3,9,12-14,16H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone has a molecular weight of 383.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone is sourced from PubChem (CID 43048939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).