[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C17H16Cl2N4O2 — CID 78878529

IUPAC[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C17H16Cl2N4O2/c18-14-10-13(11-15(19)21-14)17(25)23-7-1-6-22(8-9-23)16(24)12-2-4-20-5-3-12/h2-5,10-11H,1,6-9H2
InChIKeyBVTGICYIMFDCHH-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.77
Rot. Bonds2

About [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 78878529) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID78878529
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C17H16Cl2N4O2/c18-14-10-13(11-15(19)21-14)17(25)23-7-1-6-22(8-9-23)16(24)12-2-4-20-5-3-12/h2-5,10-11H,1,6-9H2
InChIKeyBVTGICYIMFDCHH-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
(2-amino-6-chloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 62156377
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
(4-iodopiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591496
(2-chloro-6-propan-2-yl-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 113379656

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 78878529) is [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1.
What is the InChIKey of [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is BVTGICYIMFDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-14-10-13(11-15(19)21-14)17(25)23-7-1-6-22(8-9-23)16(24)12-2-4-20-5-3-12/h2-5,10-11H,1,6-9H2.
What are the key properties of [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 379.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 78878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).