N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide

C22H18N2O4 — CID 58388821

IUPACN-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide
SMILESO=CN(CN1C(=O)c2ccccc2Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H18N2O4/c25-16-23(27-14-17-8-2-1-3-9-17)15-24-19-11-5-7-13-21(19)28-20-12-6-4-10-18(20)22(24)26/h1-13,16H,14-15H2
InChIKeyUMNIBMVGSFDYFR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.99
Rot. Bonds6

About N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide

N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide (PubChem CID 58388821) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide
PubChem CID58388821
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC NameN-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide
SMILESO=CN(CN1C(=O)c2ccccc2Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H18N2O4/c25-16-23(27-14-17-8-2-1-3-9-17)15-24-19-11-5-7-13-21(19)28-20-12-6-4-10-18(20)22(24)26/h1-13,16H,14-15H2
InChIKeyUMNIBMVGSFDYFR-UHFFFAOYSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide (CID 58388821) is N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide is O=CN(CN1C(=O)c2ccccc2Oc2ccccc21)OCc1ccccc1.
What is the InChIKey of N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide?
The InChIKey is UMNIBMVGSFDYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-16-23(27-14-17-8-2-1-3-9-17)15-24-19-11-5-7-13-21(19)28-20-12-6-4-10-18(20)22(24)26/h1-13,16H,14-15H2.
What are the key properties of N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide?
N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide has a molecular weight of 374.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 58388821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).