(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

C18H23ClN2O4 — CID 97435157

IUPAC(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
SMILESCCc1oc2c(NC(=O)N3CCOC[C@@H](CO)C3)cc(Cl)cc2c1C
InChIInChI=1S/C18H23ClN2O4/c1-3-16-11(2)14-6-13(19)7-15(17(14)25-16)20-18(23)21-4-5-24-10-12(8-21)9-22/h6-7,12,22H,3-5,8-10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKXOSXQHHGNNKBT-GFCCVEGCSA-N
MW366.85 g/mol
LogP3.43
Rot. Bonds3

About (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 97435157) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
PubChem CID97435157
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
SMILESCCc1oc2c(NC(=O)N3CCOC[C@@H](CO)C3)cc(Cl)cc2c1C
InChIInChI=1S/C18H23ClN2O4/c1-3-16-11(2)14-6-13(19)7-15(17(14)25-16)20-18(23)21-4-5-24-10-12(8-21)9-22/h6-7,12,22H,3-5,8-10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyKXOSXQHHGNNKBT-GFCCVEGCSA-N
XLogP3.43
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

(6S)-6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
CID 97446127
(3R)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 118780562
(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97453775
N-(5-chloro-2-methylphenyl)-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 75510503
N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methylsulfonylpiperazine-1-carboxamide
CID 72861764
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
CID 70753246
(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
2-(3,5-dichlorophenyl)-N-(2-methylphenyl)morpholine-4-carboxamide
CID 71804721
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide (CID 97435157) is (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide is CCc1oc2c(NC(=O)N3CCOC[C@@H](CO)C3)cc(Cl)cc2c1C.
What is the InChIKey of (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is KXOSXQHHGNNKBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-3-16-11(2)14-6-13(19)7-15(17(14)25-16)20-18(23)21-4-5-24-10-12(8-21)9-22/h6-7,12,22H,3-5,8-10H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
(6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 366.85 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97435157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).