1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one

C27H28N2O4S — CID 45207446

IUPAC1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1CC(c3ccccc3)CC1=O)C2
InChIInChI=1S/C27H28N2O4S/c1-18-8-9-24(34-18)20-12-22-16-28(10-11-33-27(22)23(13-20)32-2)26(31)17-29-15-21(14-25(29)30)19-6-4-3-5-7-19/h3-9,12-13,21H,10-11,14-17H2,1-2H3
InChIKeyWUFIGSBROCLAHE-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.47
Rot. Bonds5

About 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one

1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one (PubChem CID 45207446) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
PubChem CID45207446
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
SMILESCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1CC(c3ccccc3)CC1=O)C2
InChIInChI=1S/C27H28N2O4S/c1-18-8-9-24(34-18)20-12-22-16-28(10-11-33-27(22)23(13-20)32-2)26(31)17-29-15-21(14-25(29)30)19-6-4-3-5-7-19/h3-9,12-13,21H,10-11,14-17H2,1-2H3
InChIKeyWUFIGSBROCLAHE-UHFFFAOYSA-N
XLogP4.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one (CID 45207446) is 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one is COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1CC(c3ccccc3)CC1=O)C2.
What is the InChIKey of 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The InChIKey is WUFIGSBROCLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-18-8-9-24(34-18)20-12-22-16-28(10-11-33-27(22)23(13-20)32-2)26(31)17-29-15-21(14-25(29)30)19-6-4-3-5-7-19/h3-9,12-13,21H,10-11,14-17H2,1-2H3.
What are the key properties of 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one has a molecular weight of 476.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 45207446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).