2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride

C18H20Cl3N3O3 — CID 66976660

IUPAC2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccnc1NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-6-7-26-16)10-23-17-13(18(24)25)2-1-5-22-17;/h1-5,8,12,16,21H,6-7,9-10H2,(H,22,23)(H,24,25);1H/t12-,16-;/m0./s1
InChIKeyWQRIHPWLKHVOFV-MIRNQTQTSA-N
MW432.74 g/mol
LogP3.90
Rot. Bonds5

About 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride

2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 66976660) has the molecular formula C18H20Cl3N3O3 and a molecular weight of 432.74 g/mol. Its IUPAC name is 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride
PubChem CID66976660
Molecular FormulaC18H20Cl3N3O3
Molecular Weight432.74 g/mol
Exact Mass431.06
IUPAC Name2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccnc1NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-6-7-26-16)10-23-17-13(18(24)25)2-1-5-22-17;/h1-5,8,12,16,21H,6-7,9-10H2,(H,22,23)(H,24,25);1H/t12-,16-;/m0./s1
InChIKeyWQRIHPWLKHVOFV-MIRNQTQTSA-N
XLogP3.90
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride (CID 66976660) is 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cccnc1NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is WQRIHPWLKHVOFV-MIRNQTQTSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-6-7-26-16)10-23-17-13(18(24)25)2-1-5-22-17;/h1-5,8,12,16,21H,6-7,9-10H2,(H,22,23)(H,24,25);1H/t12-,16-;/m0./s1.
What are the key properties of 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride?
2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 432.74 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66976660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).