(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C15H22ClN3O3 — CID 167516367

IUPAC(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1CC[C@@H](Oc2ccc3c(c2)N(C)C(=O)[C@@H](N)CO3)C1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-17-6-5-11(8-17)21-10-3-4-14-13(7-10)18(2)15(19)12(16)9-20-14;/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyVRMQKJJIOIBXDG-LYCTWNKOSA-N
MW327.81 g/mol
LogP0.87
Rot. Bonds2

About (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 167516367) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID167516367
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1CC[C@@H](Oc2ccc3c(c2)N(C)C(=O)[C@@H](N)CO3)C1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-17-6-5-11(8-17)21-10-3-4-14-13(7-10)18(2)15(19)12(16)9-20-14;/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyVRMQKJJIOIBXDG-LYCTWNKOSA-N
XLogP0.87
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 167516367) is (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1CC[C@@H](Oc2ccc3c(c2)N(C)C(=O)[C@@H](N)CO3)C1.Cl.
What is the InChIKey of (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is VRMQKJJIOIBXDG-LYCTWNKOSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-17-6-5-11(8-17)21-10-3-4-14-13(7-10)18(2)15(19)12(16)9-20-14;/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 167516367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).