(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone

C21H23FN2O3 — CID 110816500

IUPAC(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C21H23FN2O3/c1-15-14-16(8-9-18(15)22)20(25)23-10-5-11-24(13-12-23)21(26)17-6-3-4-7-19(17)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyWXLVWFSFZMMFSB-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.13
Rot. Bonds3

About (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone

(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816500) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816500
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C21H23FN2O3/c1-15-14-16(8-9-18(15)22)20(25)23-10-5-11-24(13-12-23)21(26)17-6-3-4-7-19(17)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyWXLVWFSFZMMFSB-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 110802816
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 110816500) is (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WXLVWFSFZMMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15-14-16(8-9-18(15)22)20(25)23-10-5-11-24(13-12-23)21(26)17-6-3-4-7-19(17)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 370.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).