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

C16H18N4O2 — CID 110816028

IUPAC[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-5-7-17-12-13)19-8-3-9-20(11-10-19)16(22)14-4-1-2-6-18-14/h1-2,4-7,12,17H,3,8-11H2
InChIKeyZFECBRHUXIZKRK-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.40
Rot. Bonds2

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

[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110816028) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110816028
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-5-7-17-12-13)19-8-3-9-20(11-10-19)16(22)14-4-1-2-6-18-14/h1-2,4-7,12,17H,3,8-11H2
InChIKeyZFECBRHUXIZKRK-UHFFFAOYSA-N
XLogP1.40
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137336165
[4-(hydroxyamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 139375717
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458

Frequently Asked Questions

What is the IUPAC name of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110816028) is [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is ZFECBRHUXIZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(13-5-7-17-12-13)19-8-3-9-20(11-10-19)16(22)14-4-1-2-6-18-14/h1-2,4-7,12,17H,3,8-11H2.
What are the key properties of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 298.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).