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

C18H19Cl2N3O3 — CID 66976542

IUPAC2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3/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)/t12-,16-/m0/s1
InChIKeyGSACDPRTXNOHOC-LRDDRELGSA-N
MW396.27 g/mol
LogP3.48
Rot. Bonds5

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

2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid (PubChem CID 66976542) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid
PubChem CID66976542
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O3/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)/t12-,16-/m0/s1
InChIKeyGSACDPRTXNOHOC-LRDDRELGSA-N
XLogP3.48
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid (CID 66976542) is 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid is 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?
The InChIKey is GSACDPRTXNOHOC-LRDDRELGSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/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)/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?
2-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]pyridine-3-carboxylic acid has a molecular weight of 396.27 g/mol, XLogP of 3.48, 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 is sourced from PubChem (CID 66976542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).