9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C13H17ClN2O2 — CID 82233422

IUPAC9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1c(N)c2c(c(C)c1Cl)N(C)C(=O)C(C)CO2
InChIInChI=1S/C13H17ClN2O2/c1-6-5-18-12-10(15)7(2)9(14)8(3)11(12)16(4)13(6)17/h6H,5,15H2,1-4H3
InChIKeyHMCHSVOAUNOGDO-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.53
Rot. Bonds

About 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82233422) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82233422
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1c(N)c2c(c(C)c1Cl)N(C)C(=O)C(C)CO2
InChIInChI=1S/C13H17ClN2O2/c1-6-5-18-12-10(15)7(2)9(14)8(3)11(12)16(4)13(6)17/h6H,5,15H2,1-4H3
InChIKeyHMCHSVOAUNOGDO-UHFFFAOYSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234058
7-bromo-3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234055
3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230329
9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231876
6-chloro-2,4,5,7-tetramethyl-1,4-benzoxazin-3-one
CID 82231832
9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232993
7-chloro-3,5,6-trimethyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 84629272
8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233778
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
3-amino-5-chloro-1-cyclopropyl-4,6-dimethylpyridin-2-one
CID 105466410
7-chloro-3,6-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 143804356
7-bromo-9-chloro-3,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234192

Frequently Asked Questions

What is the IUPAC name of 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82233422) is 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1c(N)c2c(c(C)c1Cl)N(C)C(=O)C(C)CO2.
What is the InChIKey of 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HMCHSVOAUNOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-6-5-18-12-10(15)7(2)9(14)8(3)11(12)16(4)13(6)17/h6H,5,15H2,1-4H3.
What are the key properties of 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 268.74 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-chloro-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).