1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

C17H16FN3O3 — CID 22871686

IUPAC1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3NC2=O)c1
InChIInChI=1S/C17H16FN3O3/c1-10-3-2-4-12(7-10)19-17(23)21-14-9-24-15-6-5-11(18)8-13(15)20-16(14)22/h2-8,14H,9H2,1H3,(H,20,22)(H2,19,21,23)/t14-/m1/s1
InChIKeyFDFLYUOVUXRXFH-CQSZACIVSA-N
MW329.33 g/mol
LogP2.66
Rot. Bonds2

About 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 22871686) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID22871686
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3NC2=O)c1
InChIInChI=1S/C17H16FN3O3/c1-10-3-2-4-12(7-10)19-17(23)21-14-9-24-15-6-5-11(18)8-13(15)20-16(14)22/h2-8,14H,9H2,1H3,(H,20,22)(H2,19,21,23)/t14-/m1/s1
InChIKeyFDFLYUOVUXRXFH-CQSZACIVSA-N
XLogP2.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (CID 22871686) is 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3NC2=O)c1.
What is the InChIKey of 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is FDFLYUOVUXRXFH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-10-3-2-4-12(7-10)19-17(23)21-14-9-24-15-6-5-11(18)8-13(15)20-16(14)22/h2-8,14H,9H2,1H3,(H,20,22)(H2,19,21,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 329.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 22871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).