7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C13H18N2O2 — CID 82496313

IUPAC7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCC(N)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C13H18N2O2/c1-3-10(14)9-4-5-12-11(8-9)15(2)13(16)6-7-17-12/h4-5,8,10H,3,6-7,14H2,1-2H3
InChIKeyYYMJZLAUSUKDQM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.84
Rot. Bonds2

About 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82496313) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82496313
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCC(N)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C13H18N2O2/c1-3-10(14)9-4-5-12-11(8-9)15(2)13(16)6-7-17-12/h4-5,8,10H,3,6-7,14H2,1-2H3
InChIKeyYYMJZLAUSUKDQM-UHFFFAOYSA-N
XLogP1.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501354
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
7-(1-aminoethyl)-5-ethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100049
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82496313) is 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CCC(N)c1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is YYMJZLAUSUKDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-10(14)9-4-5-12-11(8-9)15(2)13(16)6-7-17-12/h4-5,8,10H,3,6-7,14H2,1-2H3.
What are the key properties of 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 234.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82496313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).