6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C20H29FN2O5 — CID 147730035

IUPAC6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCOCCCN1CCC(CNC(=O)c2ccc(F)c3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H29FN2O5/c1-26-9-2-7-23-8-6-14(17(24)13-23)12-22-20(25)15-4-5-16(21)19-18(15)27-10-3-11-28-19/h4-5,14,17,24H,2-3,6-13H2,1H3,(H,22,25)/t14?,17-/m1/s1
InChIKeyGYFUXBXFPOGKMA-FBMWCMRBSA-N
MW396.46 g/mol
LogP1.44
Rot. Bonds7

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

6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 147730035) has the molecular formula C20H29FN2O5 and a molecular weight of 396.46 g/mol. Its IUPAC name is 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
PubChem CID147730035
Molecular FormulaC20H29FN2O5
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCOCCCN1CCC(CNC(=O)c2ccc(F)c3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H29FN2O5/c1-26-9-2-7-23-8-6-14(17(24)13-23)12-22-20(25)15-4-5-16(21)19-18(15)27-10-3-11-28-19/h4-5,14,17,24H,2-3,6-13H2,1H3,(H,22,25)/t14?,17-/m1/s1
InChIKeyGYFUXBXFPOGKMA-FBMWCMRBSA-N
XLogP1.44
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The IUPAC name of 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 147730035) is 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The canonical SMILES for 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is COCCCN1CCC(CNC(=O)c2ccc(F)c3c2OCCCO3)[C@H](O)C1.
What is the InChIKey of 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The InChIKey is GYFUXBXFPOGKMA-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H29FN2O5/c1-26-9-2-7-23-8-6-14(17(24)13-23)12-22-20(25)15-4-5-16(21)19-18(15)27-10-3-11-28-19/h4-5,14,17,24H,2-3,6-13H2,1H3,(H,22,25)/t14?,17-/m1/s1.
What are the key properties of 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 147730035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).