tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate

C15H21ClN4O3 — CID 104933550

IUPACtert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(Cl)nn2)CC1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-8-4-7-19(9-10-20)13(21)11-5-6-12(16)18-17-11/h5-6H,4,7-10H2,1-3H3
InChIKeyPNUJZBNSVPUULT-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 104933550) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID104933550
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(Cl)nn2)CC1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-8-4-7-19(9-10-20)13(21)11-5-6-12(16)18-17-11/h5-6H,4,7-10H2,1-3H3
InChIKeyPNUJZBNSVPUULT-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 104933550) is tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is PNUJZBNSVPUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-8-4-7-19(9-10-20)13(21)11-5-6-12(16)18-17-11/h5-6H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloropyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).