(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C18H20FN3O2 — CID 110808133

IUPAC(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O2/c1-20-10-7-15(13-20)18(24)22-9-2-8-21(11-12-22)17(23)14-3-5-16(19)6-4-14/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyKOQGXAGSULTDSC-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.15
Rot. Bonds2

About (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808133) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808133
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O2/c1-20-10-7-15(13-20)18(24)22-9-2-8-21(11-12-22)17(23)14-3-5-16(19)6-4-14/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyKOQGXAGSULTDSC-UHFFFAOYSA-N
XLogP2.15
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762669
(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803075
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815355
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808133) is (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cn1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KOQGXAGSULTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-20-10-7-15(13-20)18(24)22-9-2-8-21(11-12-22)17(23)14-3-5-16(19)6-4-14/h3-7,10,13H,2,8-9,11-12H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 329.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).