7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one

C19H17N3O3 — CID 162529218

IUPAC7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1noc2ccc(-c3ccc(N)c4c3CN(CC3CO3)C4=O)cc12
InChIInChI=1S/C19H17N3O3/c1-10-14-6-11(2-5-17(14)25-21-10)13-3-4-16(20)18-15(13)8-22(19(18)23)7-12-9-24-12/h2-6,12H,7-9,20H2,1H3
InChIKeyFFEFZEULWAZMRU-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.74
Rot. Bonds3

About 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one

7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 162529218) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one
PubChem CID162529218
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1noc2ccc(-c3ccc(N)c4c3CN(CC3CO3)C4=O)cc12
InChIInChI=1S/C19H17N3O3/c1-10-14-6-11(2-5-17(14)25-21-10)13-3-4-16(20)18-15(13)8-22(19(18)23)7-12-9-24-12/h2-6,12H,7-9,20H2,1H3
InChIKeyFFEFZEULWAZMRU-UHFFFAOYSA-N
XLogP2.74
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
CID 162528916
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528877
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528686
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528826
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528408
7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
CID 162529325
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
N-[8-(3-methyl-1,2-benzoxazol-5-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]propanamide
CID 121389399
3,5-dimethyl-1,2-benzoxazole
CID 4283186

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one (CID 162529218) is 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one is Cc1noc2ccc(-c3ccc(N)c4c3CN(CC3CO3)C4=O)cc12.
What is the InChIKey of 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is FFEFZEULWAZMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-10-14-6-11(2-5-17(14)25-21-10)13-3-4-16(20)18-15(13)8-22(19(18)23)7-12-9-24-12/h2-6,12H,7-9,20H2,1H3.
What are the key properties of 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one?
7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 335.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-methyl-1,2-benzoxazol-5-yl)-2-(oxiran-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 162529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).