N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C27H23N3O3 — CID 162656305

IUPACN-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C27H23N3O3/c31-27(29-23-5-4-8-25(18-23)33-24-6-2-1-3-7-24)30-15-16-32-26-10-9-21(17-22(26)19-30)20-11-13-28-14-12-20/h1-14,17-18H,15-16,19H2,(H,29,31)
InChIKeyWYIJQVYRDZGFGZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.97
Rot. Bonds4

About N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162656305) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162656305
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C27H23N3O3/c31-27(29-23-5-4-8-25(18-23)33-24-6-2-1-3-7-24)30-15-16-32-26-10-9-21(17-22(26)19-30)20-11-13-28-14-12-20/h1-14,17-18H,15-16,19H2,(H,29,31)
InChIKeyWYIJQVYRDZGFGZ-UHFFFAOYSA-N
XLogP5.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162656305) is N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is WYIJQVYRDZGFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-27(29-23-5-4-8-25(18-23)33-24-6-2-1-3-7-24)30-15-16-32-26-10-9-21(17-22(26)19-30)20-11-13-28-14-12-20/h1-14,17-18H,15-16,19H2,(H,29,31).
What are the key properties of N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenoxyphenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162656305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).