pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C16H18N4O2 — CID 110808493

IUPACpyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-4-1-6-17-12-13)19-8-3-9-20(11-10-19)16(22)14-5-2-7-18-14/h1-2,4-7,12,18H,3,8-11H2
InChIKeyJQFXMUFCDSMNBU-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.40
Rot. Bonds2

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

pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808493) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808493
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namepyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-4-1-6-17-12-13)19-8-3-9-20(11-10-19)16(22)14-5-2-7-18-14/h1-2,4-7,12,18H,3,8-11H2
InChIKeyJQFXMUFCDSMNBU-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-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(2R)-2-pyridin-3-yl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 97284567
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
CID 135105818
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110808440

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808493) is pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccnc1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JQFXMUFCDSMNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(13-4-1-6-17-12-13)19-8-3-9-20(11-10-19)16(22)14-5-2-7-18-14/h1-2,4-7,12,18H,3,8-11H2.
What are the key properties of pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-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 pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).