7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C14H19ClN2O3 — CID 122566912

IUPAC7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(NCCCCO)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C14H19ClN2O3/c15-12-3-4-13-11(9-12)10-17(6-8-20-13)14(19)16-5-1-2-7-18/h3-4,9,18H,1-2,5-8,10H2,(H,16,19)
InChIKeyNLXMYXYMGDAEQL-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.02
Rot. Bonds4

About 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 122566912) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID122566912
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(NCCCCO)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C14H19ClN2O3/c15-12-3-4-13-11(9-12)10-17(6-8-20-13)14(19)16-5-1-2-7-18/h3-4,9,18H,1-2,5-8,10H2,(H,16,19)
InChIKeyNLXMYXYMGDAEQL-UHFFFAOYSA-N
XLogP2.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5-Chloro-2-ethoxyphenyl)methylamino]ethylamino]ethanol;hydrochloride
CID 11957117
(2-Allyloxy-5-chloro-benzyl)-(3-morpholin-4-yl-propyl)-amine
CID 11958772
1-Azepan-1-yl-3-(4-chloro-2-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
CID 72839125
3-[[2-(3-Azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl](methyl)amino]propan-1-ol
CID 72901491
1-Azepan-1-yl-3-(4-chloro-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
CID 72917996
7-Chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 28065246
1-({2-[(5-Chloro-2-ethoxybenzyl)amino]ethyl}amino)-2-propanol
CID 11957121
US11572374, Example 23-8
CID 167339617
3-[(4-Chloro-2-ethoxyphenyl)methyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 75387858
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 75390252
N~2~-[2-(3-azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl]-N~1~,N~2~-dimethylglycinamide
CID 72846534
US11572374, Example 17-1
CID 162690811

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 122566912) is 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(NCCCCO)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is NLXMYXYMGDAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-12-3-4-13-11(9-12)10-17(6-8-20-13)14(19)16-5-1-2-7-18/h3-4,9,18H,1-2,5-8,10H2,(H,16,19).
What are the key properties of 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 298.77 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 122566912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).