8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C21H29ClN2O6 — CID 70949452

IUPAC8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCC2OCCO2)CC1O)c1cc(Cl)cc2c1OCCCO2
InChIInChI=1S/C21H29ClN2O6/c22-15-10-16(20-18(11-15)27-6-1-7-30-20)21(26)23-12-14-2-4-24(13-17(14)25)5-3-19-28-8-9-29-19/h10-11,14,17,19,25H,1-9,12-13H2,(H,23,26)/t14-,17?/m0/s1
InChIKeyXYNFSKMPGHVVDT-MBIQTGHCSA-N
MW440.92 g/mol
LogP1.68
Rot. Bonds6

About 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70949452) has the molecular formula C21H29ClN2O6 and a molecular weight of 440.92 g/mol. Its IUPAC name is 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70949452
Molecular FormulaC21H29ClN2O6
Molecular Weight440.92 g/mol
Exact Mass440.17
IUPAC Name8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCC2OCCO2)CC1O)c1cc(Cl)cc2c1OCCCO2
InChIInChI=1S/C21H29ClN2O6/c22-15-10-16(20-18(11-15)27-6-1-7-30-20)21(26)23-12-14-2-4-24(13-17(14)25)5-3-19-28-8-9-29-19/h10-11,14,17,19,25H,1-9,12-13H2,(H,23,26)/t14-,17?/m0/s1
InChIKeyXYNFSKMPGHVVDT-MBIQTGHCSA-N
XLogP1.68
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70949452) is 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is O=C(NC[C@@H]1CCN(CCC2OCCO2)CC1O)c1cc(Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is XYNFSKMPGHVVDT-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H29ClN2O6/c22-15-10-16(20-18(11-15)27-6-1-7-30-20)21(26)23-12-14-2-4-24(13-17(14)25)5-3-19-28-8-9-29-19/h10-11,14,17,19,25H,1-9,12-13H2,(H,23,26)/t14-,17?/m0/s1.
What are the key properties of 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 440.92 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70949452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).