2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C18H27N3O3 — CID 128834459

IUPAC2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCC2CNCCCO2)Cc2ccccc2O1
InChIInChI=1S/C18H27N3O3/c1-18(2)13-21(12-14-6-3-4-7-16(14)24-18)17(22)20-11-15-10-19-8-5-9-23-15/h3-4,6-7,15,19H,5,8-13H2,1-2H3,(H,20,22)
InChIKeyFQTAWBWJHXJEIC-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.75
Rot. Bonds2

About 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 128834459) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID128834459
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCC2CNCCCO2)Cc2ccccc2O1
InChIInChI=1S/C18H27N3O3/c1-18(2)13-21(12-14-6-3-4-7-16(14)24-18)17(22)20-11-15-10-19-8-5-9-23-15/h3-4,6-7,15,19H,5,8-13H2,1-2H3,(H,20,22)
InChIKeyFQTAWBWJHXJEIC-UHFFFAOYSA-N
XLogP1.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide with MolForge

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Related Compounds

2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154838768
4-[2-(dimethylamino)ethyl]-N-(1,4-oxazepan-2-ylmethyl)piperidine-1-carboxamide
CID 128834260
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154770494
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
CID 128834281
2,3-dimethyl-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
CID 128834356
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
N-[2-[(2S)-oxolan-2-yl]ethyl]-1,3-dihydroisoindole-2-carboxamide
CID 95612335
2-(2-methylphenyl)-N-(morpholin-2-ylmethyl)acetamide
CID 43602980
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
4-bromo-2,5-dimethyl-N-(1,4-oxazepan-2-ylmethyl)benzamide
CID 128876488

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 128834459) is 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is CC1(C)CN(C(=O)NCC2CNCCCO2)Cc2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is FQTAWBWJHXJEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2)13-21(12-14-6-3-4-7-16(14)24-18)17(22)20-11-15-10-19-8-5-9-23-15/h3-4,6-7,15,19H,5,8-13H2,1-2H3,(H,20,22).
What are the key properties of 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 128834459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).