(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide

C15H16F4N2O5 — CID 97280869

IUPAC(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2)N1CCOC[C@@H](CO)C1
InChIInChI=1S/C15H16F4N2O5/c16-14(17)11-5-10(1-2-12(11)25-15(18,19)26-14)20-13(23)21-3-4-24-8-9(6-21)7-22/h1-2,5,9,22H,3-4,6-8H2,(H,20,23)/t9-/m1/s1
InChIKeyUARSRZSGVDNGRP-SECBINFHSA-N
MW380.29 g/mol
LogP2.17
Rot. Bonds2

About (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide

(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide (PubChem CID 97280869) has the molecular formula C15H16F4N2O5 and a molecular weight of 380.29 g/mol. Its IUPAC name is (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
PubChem CID97280869
Molecular FormulaC15H16F4N2O5
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2)N1CCOC[C@@H](CO)C1
InChIInChI=1S/C15H16F4N2O5/c16-14(17)11-5-10(1-2-12(11)25-15(18,19)26-14)20-13(23)21-3-4-24-8-9(6-21)7-22/h1-2,5,9,22H,3-4,6-8H2,(H,20,23)/t9-/m1/s1
InChIKeyUARSRZSGVDNGRP-SECBINFHSA-N
XLogP2.17
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411
4-(2-methoxyphenyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperidine-1-carboxamide
CID 3261302
(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97453775
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
CID 72918711
(6S)-6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
CID 97446127
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 10115523
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxamide
CID 75461125
2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide (CID 97280869) is (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide is O=C(Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2)N1CCOC[C@@H](CO)C1.
What is the InChIKey of (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide?
The InChIKey is UARSRZSGVDNGRP-SECBINFHSA-N. The full InChI is InChI=1S/C15H16F4N2O5/c16-14(17)11-5-10(1-2-12(11)25-15(18,19)26-14)20-13(23)21-3-4-24-8-9(6-21)7-22/h1-2,5,9,22H,3-4,6-8H2,(H,20,23)/t9-/m1/s1.
What are the key properties of (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide?
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97280869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).