(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide

C32H29N3O3 — CID 146225865

IUPAC(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide
SMILESCN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(/C=C/C(N)=O)cc21
InChIInChI=1S/C32H29N3O3/c1-35-28-21-23(18-20-30(33)36)17-19-29(28)38-22-27(31(35)37)34-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,27,34H,22H2,1H3,(H2,33,36)/b20-18+
InChIKeyMFHLCSAHSACCTG-CZIZESTLSA-N
MW503.60 g/mol
LogP4.49
Rot. Bonds7

About (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide

(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide (PubChem CID 146225865) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide
PubChem CID146225865
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide
SMILESCN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(/C=C/C(N)=O)cc21
InChIInChI=1S/C32H29N3O3/c1-35-28-21-23(18-20-30(33)36)17-19-29(28)38-22-27(31(35)37)34-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,27,34H,22H2,1H3,(H2,33,36)/b20-18+
InChIKeyMFHLCSAHSACCTG-CZIZESTLSA-N
XLogP4.49
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide (CID 146225865) is (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide is CN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(/C=C/C(N)=O)cc21.
What is the InChIKey of (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide?
The InChIKey is MFHLCSAHSACCTG-CZIZESTLSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-35-28-21-23(18-20-30(33)36)17-19-29(28)38-22-27(31(35)37)34-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,27,34H,22H2,1H3,(H2,33,36)/b20-18+.
What are the key properties of (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide?
(E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide has a molecular weight of 503.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-4-oxo-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide is sourced from PubChem (CID 146225865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).