[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

C23H28FN3O — CID 86962997

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H28FN3O/c1-18-5-10-22(26-11-2-3-12-26)21(17-18)23(28)27-14-4-13-25(15-16-27)20-8-6-19(24)7-9-20/h5-10,17H,2-4,11-16H2,1H3
InChIKeyCZBXPJRBIBUFRU-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.09
Rot. Bonds3

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 86962997) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID86962997
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H28FN3O/c1-18-5-10-22(26-11-2-3-12-26)21(17-18)23(28)27-14-4-13-25(15-16-27)20-8-6-19(24)7-9-20/h5-10,17H,2-4,11-16H2,1H3
InChIKeyCZBXPJRBIBUFRU-UHFFFAOYSA-N
XLogP4.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrosophenyl)methanone
CID 163655876
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110766155
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (CID 86962997) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is Cc1ccc(N2CCCC2)c(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is CZBXPJRBIBUFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-18-5-10-22(26-11-2-3-12-26)21(17-18)23(28)27-14-4-13-25(15-16-27)20-8-6-19(24)7-9-20/h5-10,17H,2-4,11-16H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 381.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 86962997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).