(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C21H26FN3O2 — CID 110816506

IUPAC(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)ccc1F
InChIInChI=1S/C21H26FN3O2/c1-14-12-17(6-7-19(14)22)20(26)24-8-5-9-25(11-10-24)21(27)18-13-15(2)23(4)16(18)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyFJAWPDVHXPCWNV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.08
Rot. Bonds2

About (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816506) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816506
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)ccc1F
InChIInChI=1S/C21H26FN3O2/c1-14-12-17(6-7-19(14)22)20(26)24-8-5-9-25(11-10-24)21(27)18-13-15(2)23(4)16(18)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyFJAWPDVHXPCWNV-UHFFFAOYSA-N
XLogP3.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
(3-fluoro-4-methoxyphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815008
(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815727
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
(2,4-difluorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815315
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
1H-pyrrol-3-yl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815480
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816506) is (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FJAWPDVHXPCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-14-12-17(6-7-19(14)22)20(26)24-8-5-9-25(11-10-24)21(27)18-13-15(2)23(4)16(18)3/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of (4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 3.08, 2 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-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).