4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione

C24H26N2O3 — CID 19813033

IUPAC4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
SMILESO=C1COc2ccccc2C(=O)N1CCCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c27-23-18-29-22-11-5-4-10-21(22)24(28)26(23)15-7-6-14-25-16-12-20(13-17-25)19-8-2-1-3-9-19/h1-5,8-12H,6-7,13-18H2
InChIKeyJQYXURFBYUKKMC-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.62
Rot. Bonds6

About 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione

4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione (PubChem CID 19813033) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
PubChem CID19813033
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
SMILESO=C1COc2ccccc2C(=O)N1CCCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c27-23-18-29-22-11-5-4-10-21(22)24(28)26(23)15-7-6-14-25-16-12-20(13-17-25)19-8-2-1-3-9-19/h1-5,8-12H,6-7,13-18H2
InChIKeyJQYXURFBYUKKMC-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione?
The IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione (CID 19813033) is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione.
What is the SMILES notation for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione?
The canonical SMILES for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione is O=C1COc2ccccc2C(=O)N1CCCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione?
The InChIKey is JQYXURFBYUKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-23-18-29-22-11-5-4-10-21(22)24(28)26(23)15-7-6-14-25-16-12-20(13-17-25)19-8-2-1-3-9-19/h1-5,8-12H,6-7,13-18H2.
What are the key properties of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione?
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione has a molecular weight of 390.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione is sourced from PubChem (CID 19813033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).