N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C20H23ClN2O4 — CID 139000638

IUPACN-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCOc1ccc(Cl)cc1CCNC(=O)N1CCOc2cc(O)ccc2C1
InChIInChI=1S/C20H23ClN2O4/c1-2-26-18-6-4-16(21)11-14(18)7-8-22-20(25)23-9-10-27-19-12-17(24)5-3-15(19)13-23/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,22,25)
InChIKeyMUNKVIKCKSVBLU-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.59
Rot. Bonds5

About N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 139000638) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID139000638
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC NameN-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCOc1ccc(Cl)cc1CCNC(=O)N1CCOc2cc(O)ccc2C1
InChIInChI=1S/C20H23ClN2O4/c1-2-26-18-6-4-16(21)11-14(18)7-8-22-20(25)23-9-10-27-19-12-17(24)5-3-15(19)13-23/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,22,25)
InChIKeyMUNKVIKCKSVBLU-UHFFFAOYSA-N
XLogP3.59
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 139000638) is N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CCOc1ccc(Cl)cc1CCNC(=O)N1CCOc2cc(O)ccc2C1.
What is the InChIKey of N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is MUNKVIKCKSVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-2-26-18-6-4-16(21)11-14(18)7-8-22-20(25)23-9-10-27-19-12-17(24)5-3-15(19)13-23/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,22,25).
What are the key properties of N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 139000638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).