(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C17H18FN3O2 — CID 110808135

IUPAC(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18FN3O2/c18-14-6-4-13(5-7-14)16(22)20-9-2-10-21(12-11-20)17(23)15-3-1-8-19-15/h1,3-8,19H,2,9-12H2
InChIKeyDZYSKWDGTCEWFL-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.14
Rot. Bonds2

About (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808135) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808135
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18FN3O2/c18-14-6-4-13(5-7-14)16(22)20-9-2-10-21(12-11-20)17(23)15-3-1-8-19-15/h1,3-8,19H,2,9-12H2
InChIKeyDZYSKWDGTCEWFL-UHFFFAOYSA-N
XLogP2.14
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110814912
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808135) is (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DZYSKWDGTCEWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-14-6-4-13(5-7-14)16(22)20-9-2-10-21(12-11-20)17(23)15-3-1-8-19-15/h1,3-8,19H,2,9-12H2.
What are the key properties of (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).