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

C18H19Cl2N3O2 — CID 66975067

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C18H19Cl2N3O2/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)/t13-,17-/m0/s1
InChIKeyGVRYSSZVTOWKGE-GUYCJALGSA-N
MW380.28 g/mol
LogP3.10
Rot. Bonds4

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

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (PubChem CID 66975067) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
PubChem CID66975067
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C18H19Cl2N3O2/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)/t13-,17-/m0/s1
InChIKeyGVRYSSZVTOWKGE-GUYCJALGSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.10
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?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (CID 66975067) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is 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?
The InChIKey is GVRYSSZVTOWKGE-GUYCJALGSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/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)/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?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide has a molecular weight of 380.28 g/mol, XLogP of 3.10, 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 is sourced from PubChem (CID 66975067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).