N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride

C18H21Cl4N3O2 — CID 66975066

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C18H19Cl2N3O2.2ClH/c19-14-5-4-12(9-15(14)20)17-13(10-21-7-8-25-17)11-23-18(24)16-3-1-2-6-22-16;;/h1-6,9,13,17,21H,7-8,10-11H2,(H,23,24);2*1H/t13-,17-;;/m0../s1
InChIKeyWJNXNWHGCHIOPY-ZMQOMOPGSA-N
MW453.20 g/mol
LogP3.94
Rot. Bonds4

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 66975066) has the molecular formula C18H21Cl4N3O2 and a molecular weight of 453.20 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride
PubChem CID66975066
Molecular FormulaC18H21Cl4N3O2
Molecular Weight453.20 g/mol
Exact Mass451.04
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C18H19Cl2N3O2.2ClH/c19-14-5-4-12(9-15(14)20)17-13(10-21-7-8-25-17)11-23-18(24)16-3-1-2-6-22-16;;/h1-6,9,13,17,21H,7-8,10-11H2,(H,23,24);2*1H/t13-,17-;;/m0../s1
InChIKeyWJNXNWHGCHIOPY-ZMQOMOPGSA-N
XLogP3.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.20
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride (CID 66975066) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride?
The InChIKey is WJNXNWHGCHIOPY-ZMQOMOPGSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2.2ClH/c19-14-5-4-12(9-15(14)20)17-13(10-21-7-8-25-17)11-23-18(24)16-3-1-2-6-22-16;;/h1-6,9,13,17,21H,7-8,10-11H2,(H,23,24);2*1H/t13-,17-;;/m0../s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride has a molecular weight of 453.20 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 66975066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).