6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C20H28Cl2N2O6 — CID 70949478

IUPAC6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCOCCO)CC1O)c1cc(Cl)c(Cl)c2c1OCCCO2
InChIInChI=1S/C20H28Cl2N2O6/c21-15-10-14(18-19(17(15)22)30-7-1-6-29-18)20(27)23-11-13-2-3-24(12-16(13)26)4-8-28-9-5-25/h10,13,16,25-26H,1-9,11-12H2,(H,23,27)/t13-,16?/m0/s1
InChIKeyRNQZBGDBRGSABE-KNVGNIICSA-N
MW463.36 g/mol
LogP1.58
Rot. Bonds8

About 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 70949478) has the molecular formula C20H28Cl2N2O6 and a molecular weight of 463.36 g/mol. Its IUPAC name is 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

Compound Name6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
PubChem CID70949478
Molecular FormulaC20H28Cl2N2O6
Molecular Weight463.36 g/mol
Exact Mass462.13
IUPAC Name6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCOCCO)CC1O)c1cc(Cl)c(Cl)c2c1OCCCO2
InChIInChI=1S/C20H28Cl2N2O6/c21-15-10-14(18-19(17(15)22)30-7-1-6-29-18)20(27)23-11-13-2-3-24(12-16(13)26)4-8-28-9-5-25/h10,13,16,25-26H,1-9,11-12H2,(H,23,27)/t13-,16?/m0/s1
InChIKeyRNQZBGDBRGSABE-KNVGNIICSA-N
XLogP1.58
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide 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 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The IUPAC name of 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 70949478) is 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.
What is the SMILES notation for 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The canonical SMILES for 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is O=C(NC[C@@H]1CCN(CCOCCO)CC1O)c1cc(Cl)c(Cl)c2c1OCCCO2.
What is the InChIKey of 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The InChIKey is RNQZBGDBRGSABE-KNVGNIICSA-N. The full InChI is InChI=1S/C20H28Cl2N2O6/c21-15-10-14(18-19(17(15)22)30-7-1-6-29-18)20(27)23-11-13-2-3-24(12-16(13)26)4-8-28-9-5-25/h10,13,16,25-26H,1-9,11-12H2,(H,23,27)/t13-,16?/m0/s1.
What are the key properties of 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 463.36 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 70949478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).