[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C17H19N3O3 — CID 86991537

IUPAC[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1occc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C17H19N3O3/c1-13-15(5-12-23-13)17(22)20-9-2-8-19(10-11-20)16(21)14-3-6-18-7-4-14/h3-7,12H,2,8-11H2,1H3
InChIKeyQCUHXAWDAAHRFO-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.97
Rot. Bonds2

About [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 86991537) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID86991537
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1occc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C17H19N3O3/c1-13-15(5-12-23-13)17(22)20-9-2-8-19(10-11-20)16(21)14-3-6-18-7-4-14/h3-7,12H,2,8-11H2,1H3
InChIKeyQCUHXAWDAAHRFO-UHFFFAOYSA-N
XLogP1.97
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
2,2-dimethyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021630
(2-methylfuran-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47024442
(3-fluorophenyl)-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32523344
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 43252022
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 86991537) is [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1occc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is QCUHXAWDAAHRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-15(5-12-23-13)17(22)20-9-2-8-19(10-11-20)16(21)14-3-6-18-7-4-14/h3-7,12H,2,8-11H2,1H3.
What are the key properties of [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 313.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).