1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

C17H16F3N3O2 — CID 110808668

IUPAC1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H16F3N3O2/c18-13-3-2-12(14(19)15(13)20)17(25)23-7-1-6-22(8-9-23)16(24)11-4-5-21-10-11/h2-5,10,21H,1,6-9H2
InChIKeyMDCFWDCVIWWZEL-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.42
Rot. Bonds2

About 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808668) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808668
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H16F3N3O2/c18-13-3-2-12(14(19)15(13)20)17(25)23-7-1-6-22(8-9-23)16(24)11-4-5-21-10-11/h2-5,10,21H,1,6-9H2
InChIKeyMDCFWDCVIWWZEL-UHFFFAOYSA-N
XLogP2.42
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
CID 110803209
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110809208
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108547486
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580
cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137336165
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 110808668) is 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MDCFWDCVIWWZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-13-3-2-12(14(19)15(13)20)17(25)23-7-1-6-22(8-9-23)16(24)11-4-5-21-10-11/h2-5,10,21H,1,6-9H2.
What are the key properties of 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).