(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C33H43ClN12O4 — CID 161026179

IUPAC(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(CN3CCn4ncnc4C3)cc21.CN[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.Cl
InChIInChI=1S/C17H22N6O2.C16H20N6O2.ClH/c1-18-13-10-25-15-4-3-12(7-14(15)21(2)17(13)24)8-22-5-6-23-16(9-22)19-11-20-23;1-20-13-6-11(2-3-14(13)24-9-12(17)16(20)23)7-21-4-5-22-15(8-21)18-10-19-22;/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3;2-3,6,10,12H,4-5,7-9,17H2,1H3;1H/t13-;12-;/m00./s1
InChIKeyKSVMNWWHDIBNAM-GCEBAFJCSA-N
MW707.24 g/mol
LogP0.64
Rot. Bonds5

About (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 161026179) has the molecular formula C33H43ClN12O4 and a molecular weight of 707.24 g/mol. Its IUPAC name is (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID161026179
Molecular FormulaC33H43ClN12O4
Molecular Weight707.24 g/mol
Exact Mass706.32
IUPAC Name(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(CN3CCn4ncnc4C3)cc21.CN[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.Cl
InChIInChI=1S/C17H22N6O2.C16H20N6O2.ClH/c1-18-13-10-25-15-4-3-12(7-14(15)21(2)17(13)24)8-22-5-6-23-16(9-22)19-11-20-23;1-20-13-6-11(2-3-14(13)24-9-12(17)16(20)23)7-21-4-5-22-15(8-21)18-10-19-22;/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3;2-3,6,10,12H,4-5,7-9,17H2,1H3;1H/t13-;12-;/m00./s1
InChIKeyKSVMNWWHDIBNAM-GCEBAFJCSA-N
XLogP0.64
TPSA165.03 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 161026179) is (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(CN3CCn4ncnc4C3)cc21.CN[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.Cl.
What is the InChIKey of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is KSVMNWWHDIBNAM-GCEBAFJCSA-N. The full InChI is InChI=1S/C17H22N6O2.C16H20N6O2.ClH/c1-18-13-10-25-15-4-3-12(7-14(15)21(2)17(13)24)8-22-5-6-23-16(9-22)19-11-20-23;1-20-13-6-11(2-3-14(13)24-9-12(17)16(20)23)7-21-4-5-22-15(8-21)18-10-19-22;/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3;2-3,6,10,12H,4-5,7-9,17H2,1H3;1H/t13-;12-;/m00./s1.
What are the key properties of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 707.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 161026179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).