[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C17H21F2NO2 — CID 126808107

IUPAC[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)C1(C(F)F)CCCC1
InChIInChI=1S/C17H21F2NO2/c1-12-11-22-14-7-3-2-6-13(14)10-20(12)16(21)17(15(18)19)8-4-5-9-17/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyBHMQQWIFWZSJLN-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.62
Rot. Bonds2

About [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 126808107) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID126808107
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)C1(C(F)F)CCCC1
InChIInChI=1S/C17H21F2NO2/c1-12-11-22-14-7-3-2-6-13(14)10-20(12)16(21)17(15(18)19)8-4-5-9-17/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyBHMQQWIFWZSJLN-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 136564580
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 125138627
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 136541072
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
CID 75453686

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 126808107) is [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is CC1COc2ccccc2CN1C(=O)C1(C(F)F)CCCC1.
What is the InChIKey of [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is BHMQQWIFWZSJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-12-11-22-14-7-3-2-6-13(14)10-20(12)16(21)17(15(18)19)8-4-5-9-17/h2-3,6-7,12,15H,4-5,8-11H2,1H3.
What are the key properties of [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 309.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 126808107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).