1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C16H19F4NO3 — CID 125138627

IUPAC1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESC[C@H]1COc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C16H19F4NO3/c1-11-9-24-13-5-3-2-4-12(13)8-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyYSAYDLUILHZISO-NSHDSACASA-N
MW349.32 g/mol
LogP3.10
Rot. Bonds6

About 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 125138627) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID125138627
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Name1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESC[C@H]1COc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C16H19F4NO3/c1-11-9-24-13-5-3-2-4-12(13)8-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyYSAYDLUILHZISO-NSHDSACASA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 91662643
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 136541072
1-(2,3-dimethylpyrrolidin-1-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 91652691
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 136564580
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 96569665

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 125138627) is 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is C[C@H]1COc2ccccc2CN1C(=O)CCOCC(F)(F)C(F)F.
What is the InChIKey of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is YSAYDLUILHZISO-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-11-9-24-13-5-3-2-4-12(13)8-21(11)14(22)6-7-23-10-16(19,20)15(17)18/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 349.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 125138627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).