(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C19H29ClN2O3 — CID 167516373

IUPAC(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCCC3CCCCC3)cc21.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-21-17-12-15(9-10-18(17)24-13-16(20)19(21)22)23-11-5-8-14-6-3-2-4-7-14;/h9-10,12,14,16H,2-8,11,13,20H2,1H3;1H/t16-;/m0./s1
InChIKeyAPOBJTBSACCBOF-NTISSMGPSA-N
MW368.91 g/mol
LogP3.53
Rot. Bonds5

About (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 167516373) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID167516373
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCCCC3CCCCC3)cc21.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-21-17-12-15(9-10-18(17)24-13-16(20)19(21)22)23-11-5-8-14-6-3-2-4-7-14;/h9-10,12,14,16H,2-8,11,13,20H2,1H3;1H/t16-;/m0./s1
InChIKeyAPOBJTBSACCBOF-NTISSMGPSA-N
XLogP3.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 167516373) is (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(OCCCC3CCCCC3)cc21.Cl.
What is the InChIKey of (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is APOBJTBSACCBOF-NTISSMGPSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-21-17-12-15(9-10-18(17)24-13-16(20)19(21)22)23-11-5-8-14-6-3-2-4-7-14;/h9-10,12,14,16H,2-8,11,13,20H2,1H3;1H/t16-;/m0./s1.
What are the key properties of (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 167516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).