N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C16H21FN2O3 — CID 132970938

IUPACN-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)COCC1NC(=O)N1CCOc2cc(F)ccc2C1
InChIInChI=1S/C16H21FN2O3/c1-16(2)10-21-9-14(16)18-15(20)19-5-6-22-13-7-12(17)4-3-11(13)8-19/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyCWFJCYDUGIDFQW-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.15
Rot. Bonds1

About N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 132970938) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID132970938
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC NameN-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)COCC1NC(=O)N1CCOc2cc(F)ccc2C1
InChIInChI=1S/C16H21FN2O3/c1-16(2)10-21-9-14(16)18-15(20)19-5-6-22-13-7-12(17)4-3-11(13)8-19/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyCWFJCYDUGIDFQW-UHFFFAOYSA-N
XLogP2.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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Related Compounds

(1-amino-3-methoxycyclobutyl)-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 167948360
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
N-(4,4-difluorooxolan-3-yl)-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 167859157
4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
7-methyl-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917408
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 146111396
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166246409
2-(1-bicyclo[1.1.1]pentanyl)-N-[4-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,6-dimethylphenyl]acetamide
CID 168967066
7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 100698464
6-fluoro-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917405

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 132970938) is N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC1(C)COCC1NC(=O)N1CCOc2cc(F)ccc2C1.
What is the InChIKey of N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is CWFJCYDUGIDFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2)10-21-9-14(16)18-15(20)19-5-6-22-13-7-12(17)4-3-11(13)8-19/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,20).
What are the key properties of N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyloxolan-3-yl)-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 132970938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).